Molecule SMILES: CN1CC=CC=CC1=O
Rotational constants A, B, C (GHz): 2.52989, 1.70009, 1.10496
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 1098.0004
Zero-point vibrational energy (Hartree): 0.149331
Internal energy at 0 K (Hartree): -401.987949
Internal energy at 298.15 K (Hartree): -401.979704
Enthalpy at 298.15 K (Hartree): -401.97876
Free energy at 298.15 K (Hartree): -402.020888
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1825.8303068321
Atomization energy at 298.15 K (kcal/mol): -1836.6548370821
Atomization enthalpy at 298.15 K (kcal/mol): -1846.730749095
Atomization free energy at 298.15 K (kcal/mol): -1703.6223015731