Molecule SMILES: CC1N(C)C(C)C1=NO
Rotational constants A, B, C (GHz): 2.46559, 1.29636, 1.00399
Dipole moment mu (Debye): 0.9852
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1270.0338
Zero-point vibrational energy (Hartree): 0.179718
Internal energy at 0 K (Hartree): -420.341555
Internal energy at 298.15 K (Hartree): -420.331199
Enthalpy at 298.15 K (Hartree): -420.330254
Free energy at 298.15 K (Hartree): -420.376437
Heat capacity at 298.15 K (cal/mol K): 37.926
Atomization energy at 0 K (kcal/mol): -1898.4318431141
Atomization energy at 298.15 K (kcal/mol): -1910.5967325881
Atomization enthalpy at 298.15 K (kcal/mol): -1922.451005107
Atomization free energy at 298.15 K (kcal/mol): -1757.0785382651