Molecule SMILES: CC1CN1CC(C)=NO
Rotational constants A, B, C (GHz): 3.70219, 0.78107, 0.74877
Dipole moment mu (Debye): 1.1261
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1617.9985
Zero-point vibrational energy (Hartree): 0.17979
Internal energy at 0 K (Hartree): -420.339951
Internal energy at 298.15 K (Hartree): -420.329467
Enthalpy at 298.15 K (Hartree): -420.328523
Free energy at 298.15 K (Hartree): -420.376598
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -1897.425318678
Atomization energy at 298.15 K (kcal/mol): -1909.5098870001
Atomization enthalpy at 298.15 K (kcal/mol): -1921.364787028
Atomization free energy at 298.15 K (kcal/mol): -1757.1795672141