Molecule SMILES: CC1(NC2CC12O)C=O
Rotational constants A, B, C (GHz): 2.5889, 1.45347, 1.28997
Dipole moment mu (Debye): 2.7394
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1059.4358
Zero-point vibrational energy (Hartree): 0.145242
Internal energy at 0 K (Hartree): -439.040175
Internal energy at 298.15 K (Hartree): -439.031223
Enthalpy at 298.15 K (Hartree): -439.030278
Free energy at 298.15 K (Hartree): -439.07351
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1721.926739103
Atomization energy at 298.15 K (kcal/mol): -1732.3069929811
Atomization enthalpy at 298.15 K (kcal/mol): -1742.382277485
Atomization free energy at 298.15 K (kcal/mol): -1599.711203736