Molecule SMILES: CC1C(CC1=O)NC=O
Rotational constants A, B, C (GHz): 3.27324, 0.94587, 0.81423
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1401.3969
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -439.122297
Internal energy at 298.15 K (Hartree): -439.112889
Enthalpy at 298.15 K (Hartree): -439.111945
Free energy at 298.15 K (Hartree): -439.1578
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -1773.4590332011
Atomization energy at 298.15 K (kcal/mol): -1783.5531429751
Atomization enthalpy at 298.15 K (kcal/mol): -1793.629054988
Atomization free energy at 298.15 K (kcal/mol): -1652.6039373461