Molecule SMILES: COC1CCC1NC=O
Rotational constants A, B, C (GHz): 2.97522, 0.98985, 0.81634
Dipole moment mu (Debye): 4.2486
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1442.96
Zero-point vibrational energy (Hartree): 0.170439
Internal energy at 0 K (Hartree): -440.290697
Internal energy at 298.15 K (Hartree): -440.281146
Enthalpy at 298.15 K (Hartree): -440.280202
Free energy at 298.15 K (Hartree): -440.326094
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -1878.7889288871
Atomization energy at 298.15 K (kcal/mol): -1890.570410362
Atomization enthalpy at 298.15 K (kcal/mol): -1901.832314385
Atomization free energy at 298.15 K (kcal/mol): -1744.4963553061