Molecule SMILES: CC1CC1C1=COC=N1
Rotational constants A, B, C (GHz): 3.61044, 1.08635, 1.05632
Dipole moment mu (Debye): 1.2483
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1216.3041
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -401.970277
Internal energy at 298.15 K (Hartree): -401.962224
Enthalpy at 298.15 K (Hartree): -401.96128
Free energy at 298.15 K (Hartree): -402.003774
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1814.7409677841
Atomization energy at 298.15 K (kcal/mol): -1825.6859797621
Atomization enthalpy at 298.15 K (kcal/mol): -1835.761891775
Atomization free energy at 298.15 K (kcal/mol): -1692.8831125471