Molecule SMILES: O=C(C#C)C12CC(C1)N2
Rotational constants A, B, C (GHz): 3.09938, 1.3371, 1.09581
Dipole moment mu (Debye): 1.9446
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1109.2603
Zero-point vibrational energy (Hartree): 0.123648
Internal energy at 0 K (Hartree): -400.647371
Internal energy at 298.15 K (Hartree): -400.639359
Enthalpy at 298.15 K (Hartree): -400.638414
Free energy at 298.15 K (Hartree): -400.680892
Heat capacity at 298.15 K (cal/mol K): 29.894
Atomization energy at 0 K (kcal/mol): -1612.4571665441
Atomization energy at 298.15 K (kcal/mol): -1621.6508009031
Atomization enthalpy at 298.15 K (kcal/mol): -1630.540093397
Atomization free energy at 298.15 K (kcal/mol): -1503.9853332951