Molecule SMILES: CN1CC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.74094, 1.1002, 0.92944
Dipole moment mu (Debye): 2.1882
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1300.4893
Zero-point vibrational energy (Hartree): 0.170885
Internal energy at 0 K (Hartree): -403.111556
Internal energy at 298.15 K (Hartree): -403.102879
Enthalpy at 298.15 K (Hartree): -403.101935
Free energy at 298.15 K (Hartree): -403.145584
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1903.052191881
Atomization energy at 298.15 K (kcal/mol): -1915.382743731
Atomization enthalpy at 298.15 K (kcal/mol): -1926.644647754
Atomization free energy at 298.15 K (kcal/mol): -1768.156582151