Molecule SMILES: CC1C2N1C(C)C2=NO
Rotational constants A, B, C (GHz): 2.52694, 1.34804, 1.10502
Dipole moment mu (Debye): 1.0382
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1182.4362
Zero-point vibrational energy (Hartree): 0.157846
Internal energy at 0 K (Hartree): -419.122529
Internal energy at 298.15 K (Hartree): -419.113399
Enthalpy at 298.15 K (Hartree): -419.112455
Free energy at 298.15 K (Hartree): -419.15608
Heat capacity at 298.15 K (cal/mol K): 34.385
Atomization energy at 0 K (kcal/mol): -1761.333676794
Atomization energy at 298.15 K (kcal/mol): -1772.4907868141
Atomization enthalpy at 298.15 K (kcal/mol): -1783.159694832
Atomization free energy at 298.15 K (kcal/mol): -1632.516119238