Molecule SMILES: CN1CC(=NO)C12CC2
Rotational constants A, B, C (GHz): 2.59441, 1.32262, 0.97015
Dipole moment mu (Debye): 0.942
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1245.1709
Zero-point vibrational energy (Hartree): 0.157478
Internal energy at 0 K (Hartree): -419.118381
Internal energy at 298.15 K (Hartree): -419.109297
Enthalpy at 298.15 K (Hartree): -419.108352
Free energy at 298.15 K (Hartree): -419.152031
Heat capacity at 298.15 K (cal/mol K): 34.301
Atomization energy at 0 K (kcal/mol): -1758.730769462
Atomization energy at 298.15 K (kcal/mol): -1769.916744896
Atomization enthalpy at 298.15 K (kcal/mol): -1780.585025405
Atomization free energy at 298.15 K (kcal/mol): -1629.975335297