Molecule SMILES: CN1CC1(CC=O)C#C
Rotational constants A, B, C (GHz): 1.92765, 1.46273, 0.98594
Dipole moment mu (Debye): 2.1456
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1238.1118
Zero-point vibrational energy (Hartree): 0.143442
Internal energy at 0 K (Hartree): -401.884242
Internal energy at 298.15 K (Hartree): -401.874377
Enthalpy at 298.15 K (Hartree): -401.873433
Free energy at 298.15 K (Hartree): -401.919573
Heat capacity at 298.15 K (cal/mol K): 35.354
Atomization energy at 0 K (kcal/mol): -1760.753230969
Atomization energy at 298.15 K (kcal/mol): -1770.561196639
Atomization enthalpy at 298.15 K (kcal/mol): -1780.637108652
Atomization free energy at 298.15 K (kcal/mol): -1640.0462272381