Molecule SMILES: CN=C1OCC1C1CN1
Rotational constants A, B, C (GHz): 2.39862, 1.43055, 1.03344
Dipole moment mu (Debye): 2.3875
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1204.6431
Zero-point vibrational energy (Hartree): 0.160085
Internal energy at 0 K (Hartree): -419.170053
Internal energy at 298.15 K (Hartree): -419.161152
Enthalpy at 298.15 K (Hartree): -419.160208
Free energy at 298.15 K (Hartree): -419.204355
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1791.15541451
Atomization energy at 298.15 K (kcal/mol): -1802.456224091
Atomization enthalpy at 298.15 K (kcal/mol): -1813.125132109
Atomization free energy at 298.15 K (kcal/mol): -1662.809116213