Molecule SMILES: CC1(C)C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.26843, 1.48193, 1.15934
Dipole moment mu (Debye): 2.0074
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1148.0045
Zero-point vibrational energy (Hartree): 0.157538
Internal energy at 0 K (Hartree): -419.119384
Internal energy at 298.15 K (Hartree): -419.110254
Enthalpy at 298.15 K (Hartree): -419.10931
Free energy at 298.15 K (Hartree): -419.152659
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -1759.3601609891
Atomization energy at 298.15 K (kcal/mol): -1770.5172710091
Atomization enthalpy at 298.15 K (kcal/mol): -1781.186179027
Atomization free energy at 298.15 K (kcal/mol): -1630.3694109491