Molecule SMILES: CC1OCC=C1C1CN1
Rotational constants A, B, C (GHz): 2.91984, 1.19843, 0.95049
Dipole moment mu (Debye): 0.8603
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1283.6691
Zero-point vibrational energy (Hartree): 0.17141
Internal energy at 0 K (Hartree): -403.125468
Internal energy at 298.15 K (Hartree): -403.116637
Enthalpy at 298.15 K (Hartree): -403.115693
Free energy at 298.15 K (Hartree): -403.159965
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1911.7820970891
Atomization energy at 298.15 K (kcal/mol): -1924.0160125531
Atomization enthalpy at 298.15 K (kcal/mol): -1935.277916576
Atomization free energy at 298.15 K (kcal/mol): -1777.18078908