Molecule SMILES: CC12CC1OC2C(N)=O
Rotational constants A, B, C (GHz): 2.70403, 1.36435, 1.16091
Dipole moment mu (Debye): 5.0689
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1122.0149
Zero-point vibrational energy (Hartree): 0.146421
Internal energy at 0 K (Hartree): -439.071171
Internal energy at 298.15 K (Hartree): -439.062244
Enthalpy at 298.15 K (Hartree): -439.0613
Free energy at 298.15 K (Hartree): -439.105185
Heat capacity at 298.15 K (cal/mol K): 33.382
Atomization energy at 0 K (kcal/mol): -1741.3770080671
Atomization energy at 298.15 K (kcal/mol): -1751.7729496701
Atomization enthalpy at 298.15 K (kcal/mol): -1761.8488616831
Atomization free energy at 298.15 K (kcal/mol): -1619.5875513111