Molecule SMILES: CC1CC1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.68686, 1.08311, 1.01395
Dipole moment mu (Debye): 2.9629
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1233.7
Zero-point vibrational energy (Hartree): 0.14846
Internal energy at 0 K (Hartree): -401.93515
Internal energy at 298.15 K (Hartree): -401.927132
Enthalpy at 298.15 K (Hartree): -401.926188
Free energy at 298.15 K (Hartree): -401.96825
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1792.6984591411
Atomization energy at 298.15 K (kcal/mol): -1803.665433934
Atomization enthalpy at 298.15 K (kcal/mol): -1813.741345947
Atomization free energy at 298.15 K (kcal/mol): -1670.5914828311