Molecule SMILES: NC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.8677, 2.738, 1.80097
Dipole moment mu (Debye): 3.0852
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 750.8797
Zero-point vibrational energy (Hartree): 0.120582
Internal energy at 0 K (Hartree): -399.810147
Internal energy at 298.15 K (Hartree): -399.803395
Enthalpy at 298.15 K (Hartree): -399.802451
Free energy at 298.15 K (Hartree): -399.841526
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1481.772769713
Atomization energy at 298.15 K (kcal/mol): -1490.8672576501
Atomization enthalpy at 298.15 K (kcal/mol): -1499.164809157
Atomization free energy at 298.15 K (kcal/mol): -1380.827906919