Molecule SMILES: OC12C3CC1NC23C#C
Rotational constants A, B, C (GHz): 2.80346, 1.54508, 1.29078
Dipole moment mu (Debye): 0.6891
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1014.3884
Zero-point vibrational energy (Hartree): 0.123836
Internal energy at 0 K (Hartree): -400.638861
Internal energy at 298.15 K (Hartree): -400.631192
Enthalpy at 298.15 K (Hartree): -400.630247
Free energy at 298.15 K (Hartree): -400.670681
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1607.1170649541
Atomization energy at 298.15 K (kcal/mol): -1616.5259349001
Atomization enthalpy at 298.15 K (kcal/mol): -1625.415227394
Atomization free energy at 298.15 K (kcal/mol): -1497.577838896