Molecule SMILES: NC12CC1OC2=O
Rotational constants A, B, C (GHz): 4.13809, 3.10508, 2.1007
Dipole moment mu (Debye): 3.3424
Isotropic polarizability alpha (Bohr^3): 50.13
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 610.2028
Zero-point vibrational energy (Hartree): 0.090612
Internal energy at 0 K (Hartree): -360.499088
Internal energy at 298.15 K (Hartree): -360.493101
Enthalpy at 298.15 K (Hartree): -360.492157
Free energy at 298.15 K (Hartree): -360.528675
Heat capacity at 298.15 K (cal/mol K): 22.522
Atomization energy at 0 K (kcal/mol): -1190.771118544
Atomization energy at 298.15 K (kcal/mol): -1197.679365125
Atomization enthalpy at 298.15 K (kcal/mol): -1204.198556126
Atomization free energy at 298.15 K (kcal/mol): -1111.199839799