Molecule SMILES: OC1CC1C1=NC=CO1
Rotational constants A, B, C (GHz): 3.91306, 1.22776, 1.0492
Dipole moment mu (Debye): 2.4394
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1127.2136
Zero-point vibrational energy (Hartree): 0.125683
Internal energy at 0 K (Hartree): -437.902122
Internal energy at 298.15 K (Hartree): -437.894796
Enthalpy at 298.15 K (Hartree): -437.893851
Free energy at 298.15 K (Hartree): -437.934367
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1635.6398590401
Atomization energy at 298.15 K (kcal/mol): -1645.2633370641
Atomization enthalpy at 298.15 K (kcal/mol): -1654.152629558
Atomization free energy at 298.15 K (kcal/mol): -1526.111300635