Molecule SMILES: CCN=C1OC2CC1C2
Rotational constants A, B, C (GHz): 4.50791, 0.96515, 0.94443
Dipole moment mu (Debye): 2.5555
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1361.3731
Zero-point vibrational energy (Hartree): 0.172316
Internal energy at 0 K (Hartree): -403.141741
Internal energy at 298.15 K (Hartree): -403.13357
Enthalpy at 298.15 K (Hartree): -403.132626
Free energy at 298.15 K (Hartree): -403.175734
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1921.993551046
Atomization energy at 298.15 K (kcal/mol): -1934.6416224501
Atomization enthalpy at 298.15 K (kcal/mol): -1945.903526473
Atomization free energy at 298.15 K (kcal/mol): -1787.075978501