Molecule SMILES: O=C1CC2(CC1N2)C#C
Rotational constants A, B, C (GHz): 4.14764, 1.22086, 1.10421
Dipole moment mu (Debye): 3.4054
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1089.0771
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -400.699031
Internal energy at 298.15 K (Hartree): -400.691576
Enthalpy at 298.15 K (Hartree): -400.690631
Free energy at 298.15 K (Hartree): -400.730821
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1644.8742814841
Atomization energy at 298.15 K (kcal/mol): -1654.4174383561
Atomization enthalpy at 298.15 K (kcal/mol): -1663.30673085
Atomization free energy at 298.15 K (kcal/mol): -1535.3162301561