Molecule SMILES: C1C2CCN=COC12
Rotational constants A, B, C (GHz): 3.40268, 2.27568, 1.52092
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 837.03
Zero-point vibrational energy (Hartree): 0.144464
Internal energy at 0 K (Hartree): -363.850009
Internal energy at 298.15 K (Hartree): -363.843291
Enthalpy at 298.15 K (Hartree): -363.842347
Free energy at 298.15 K (Hartree): -363.880783
Heat capacity at 298.15 K (cal/mol K): 26.298
Atomization energy at 0 K (kcal/mol): -1643.11976632
Atomization energy at 298.15 K (kcal/mol): -1654.0133225601
Atomization enthalpy at 298.15 K (kcal/mol): -1663.496866077
Atomization free energy at 298.15 K (kcal/mol): -1528.6803224811