Molecule SMILES: CN1CC(=CC1=O)C#C
Rotational constants A, B, C (GHz): 3.96139, 1.07156, 0.85245
Dipole moment mu (Debye): 3.9285
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1297.6887
Zero-point vibrational energy (Hartree): 0.123698
Internal energy at 0 K (Hartree): -400.769261
Internal energy at 298.15 K (Hartree): -400.760627
Enthalpy at 298.15 K (Hartree): -400.759683
Free energy at 298.15 K (Hartree): -400.802658
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1688.944238554
Atomization energy at 298.15 K (kcal/mol): -1697.7475623151
Atomization enthalpy at 298.15 K (kcal/mol): -1706.637482318
Atomization free energy at 298.15 K (kcal/mol): -1580.394594189