Molecule SMILES: CC12CC1(OC=N2)C=O
Rotational constants A, B, C (GHz): 2.6939, 1.71441, 1.27771
Dipole moment mu (Debye): 1.5973
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 986.5235
Zero-point vibrational energy (Hartree): 0.123361
Internal energy at 0 K (Hartree): -437.899208
Internal energy at 298.15 K (Hartree): -437.89135
Enthalpy at 298.15 K (Hartree): -437.890406
Free energy at 298.15 K (Hartree): -437.931331
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1633.8112978141
Atomization energy at 298.15 K (kcal/mol): -1643.10094105
Atomization enthalpy at 298.15 K (kcal/mol): -1651.990861053
Atomization free energy at 298.15 K (kcal/mol): -1524.206183311