Molecule SMILES: NC12CC1(CO)OC2=O
Rotational constants A, B, C (GHz): 2.7282, 1.30669, 1.05134
Dipole moment mu (Debye): 2.361
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1144.3613
Zero-point vibrational energy (Hartree): 0.123566
Internal energy at 0 K (Hartree): -475.006642
Internal energy at 298.15 K (Hartree): -474.997984
Enthalpy at 298.15 K (Hartree): -474.99704
Free energy at 298.15 K (Hartree): -475.040249
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1564.5512469571
Atomization energy at 298.15 K (kcal/mol): -1573.338255484
Atomization enthalpy at 298.15 K (kcal/mol): -1582.2281754871
Atomization free energy at 298.15 K (kcal/mol): -1455.621332138