Molecule SMILES: C1CC12C(=O)CNC2=O
Rotational constants A, B, C (GHz): 2.27692, 1.97164, 1.15883
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1021.2376
Zero-point vibrational energy (Hartree): 0.125082
Internal energy at 0 K (Hartree): -437.94429
Internal energy at 298.15 K (Hartree): -437.936394
Enthalpy at 298.15 K (Hartree): -437.93545
Free energy at 298.15 K (Hartree): -437.976934
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1662.1006585521
Atomization energy at 298.15 K (kcal/mol): -1671.3664564461
Atomization enthalpy at 298.15 K (kcal/mol): -1680.256376449
Atomization free energy at 298.15 K (kcal/mol): -1552.8224762381