Molecule SMILES: CC1C2CN1CC2=NO
Rotational constants A, B, C (GHz): 3.9867, 1.09397, 1.04744
Dipole moment mu (Debye): 0.992
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1215.4546
Zero-point vibrational energy (Hartree): 0.160306
Internal energy at 0 K (Hartree): -419.129079
Internal energy at 298.15 K (Hartree): -419.121019
Enthalpy at 298.15 K (Hartree): -419.120075
Free energy at 298.15 K (Hartree): -419.161422
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1765.443860744
Atomization energy at 298.15 K (kcal/mol): -1777.2724053941
Atomization enthalpy at 298.15 K (kcal/mol): -1787.941313412
Atomization free energy at 298.15 K (kcal/mol): -1635.8682723161