Molecule SMILES: C1CC1C1=NC2CC2O1
Rotational constants A, B, C (GHz): 4.65394, 1.11488, 1.04801
Dipole moment mu (Debye): 0.8746
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1194.9258
Zero-point vibrational energy (Hartree): 0.149221
Internal energy at 0 K (Hartree): -401.936944
Internal energy at 298.15 K (Hartree): -401.929502
Enthalpy at 298.15 K (Hartree): -401.928558
Free energy at 298.15 K (Hartree): -401.969507
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1793.824210287
Atomization energy at 298.15 K (kcal/mol): -1805.1526302641
Atomization enthalpy at 298.15 K (kcal/mol): -1815.228542277
Atomization free energy at 298.15 K (kcal/mol): -1671.3802616441