Molecule SMILES: CC(=NO)C1C2CCN12
Rotational constants A, B, C (GHz): 3.01214, 1.23112, 1.08127
Dipole moment mu (Debye): 1.2977
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1185.6071
Zero-point vibrational energy (Hartree): 0.158294
Internal energy at 0 K (Hartree): -419.116789
Internal energy at 298.15 K (Hartree): -419.107772
Enthalpy at 298.15 K (Hartree): -419.106828
Free energy at 298.15 K (Hartree): -419.151362
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1757.731775134
Atomization energy at 298.15 K (kcal/mol): -1768.959793671
Atomization enthalpy at 298.15 K (kcal/mol): -1779.628701689
Atomization free energy at 298.15 K (kcal/mol): -1629.555531776