Molecule SMILES: O=C(C#N)C1CC=CC1
Rotational constants A, B, C (GHz): 3.33448, 1.19177, 0.99174
Dipole moment mu (Debye): 3.6972
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1176.2969
Zero-point vibrational energy (Hartree): 0.124467
Internal energy at 0 K (Hartree): -400.780958
Internal energy at 298.15 K (Hartree): -400.772709
Enthalpy at 298.15 K (Hartree): -400.771765
Free energy at 298.15 K (Hartree): -400.815222
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1696.284211327
Atomization energy at 298.15 K (kcal/mol): -1705.3291260531
Atomization enthalpy at 298.15 K (kcal/mol): -1714.219046056
Atomization free energy at 298.15 K (kcal/mol): -1588.278617265