Molecule SMILES: CC1(CO)NCC1=NO
Rotational constants A, B, C (GHz): 2.86286, 1.04019, 0.99168
Dipole moment mu (Debye): 0.9645
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1291.8744
Zero-point vibrational energy (Hartree): 0.157341
Internal energy at 0 K (Hartree): -456.270967
Internal energy at 298.15 K (Hartree): -456.261144
Enthalpy at 298.15 K (Hartree): -456.2602
Free energy at 298.15 K (Hartree): -456.305561
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1717.804004973
Atomization energy at 298.15 K (kcal/mol): -1728.525623747
Atomization enthalpy at 298.15 K (kcal/mol): -1739.194531765
Atomization free energy at 298.15 K (kcal/mol): -1589.3849156321