Molecule SMILES: CC1CC(=O)CC(=N)O1
Rotational constants A, B, C (GHz): 1.95767, 1.70929, 0.97305
Dipole moment mu (Debye): 3.8266
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1201.184
Zero-point vibrational energy (Hartree): 0.147192
Internal energy at 0 K (Hartree): -439.131486
Internal energy at 298.15 K (Hartree): -439.122971
Enthalpy at 298.15 K (Hartree): -439.122027
Free energy at 298.15 K (Hartree): -439.164994
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1779.2252134021
Atomization energy at 298.15 K (kcal/mol): -1789.879688713
Atomization enthalpy at 298.15 K (kcal/mol): -1799.9556007261
Atomization free energy at 298.15 K (kcal/mol): -1657.118237092