Molecule SMILES: CC(N1CC1)C(C)=NO
Rotational constants A, B, C (GHz): 2.673, 1.03429, 0.91598
Dipole moment mu (Debye): 0.7634
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1388.8552
Zero-point vibrational energy (Hartree): 0.179913
Internal energy at 0 K (Hartree): -420.34094
Internal energy at 298.15 K (Hartree): -420.330634
Enthalpy at 298.15 K (Hartree): -420.329689
Free energy at 298.15 K (Hartree): -420.376523
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -1898.045925079
Atomization energy at 298.15 K (kcal/mol): -1910.242190003
Atomization enthalpy at 298.15 K (kcal/mol): -1922.096462522
Atomization free energy at 298.15 K (kcal/mol): -1757.1325040391