Molecule SMILES: N=COC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.44108, 1.17673, 0.92139
Dipole moment mu (Debye): 4.5112
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1226.3534
Zero-point vibrational energy (Hartree): 0.124358
Internal energy at 0 K (Hartree): -437.91056
Internal energy at 298.15 K (Hartree): -437.902375
Enthalpy at 298.15 K (Hartree): -437.901431
Free energy at 298.15 K (Hartree): -437.944318
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1640.934779982
Atomization energy at 298.15 K (kcal/mol): -1650.0192277751
Atomization enthalpy at 298.15 K (kcal/mol): -1658.909147778
Atomization free energy at 298.15 K (kcal/mol): -1532.3556426941