Molecule SMILES: CC1COCC1C(N)=O
Rotational constants A, B, C (GHz): 2.45337, 1.39132, 1.11695
Dipole moment mu (Debye): 4.1105
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1165.4557
Zero-point vibrational energy (Hartree): 0.171701
Internal energy at 0 K (Hartree): -440.32705
Internal energy at 298.15 K (Hartree): -440.317556
Enthalpy at 298.15 K (Hartree): -440.316612
Free energy at 298.15 K (Hartree): -440.362249
Heat capacity at 298.15 K (cal/mol K): 34.461
Atomization energy at 0 K (kcal/mol): -1901.6007635641
Atomization energy at 298.15 K (kcal/mol): -1913.4180130521
Atomization enthalpy at 298.15 K (kcal/mol): -1924.679917075
Atomization free energy at 298.15 K (kcal/mol): -1767.1839432011