Molecule SMILES: CC(=NO)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.72921, 0.92026, 0.81802
Dipole moment mu (Debye): 3.9374
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1387.5372
Zero-point vibrational energy (Hartree): 0.133929
Internal energy at 0 K (Hartree): -455.126411
Internal energy at 298.15 K (Hartree): -455.116975
Enthalpy at 298.15 K (Hartree): -455.116031
Free energy at 298.15 K (Hartree): -455.162001
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1627.4364338831
Atomization energy at 298.15 K (kcal/mol): -1636.623793152
Atomization enthalpy at 298.15 K (kcal/mol): -1646.10670916
Atomization free energy at 298.15 K (kcal/mol): -1513.013305278