Molecule SMILES: CN=C1OCC=CC1O
Rotational constants A, B, C (GHz): 2.36912, 1.59868, 1.01452
Dipole moment mu (Debye): 3.0
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1172.3819
Zero-point vibrational energy (Hartree): 0.147238
Internal energy at 0 K (Hartree): -439.092722
Internal energy at 298.15 K (Hartree): -439.08388
Enthalpy at 298.15 K (Hartree): -439.082936
Free energy at 298.15 K (Hartree): -439.127094
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1754.900454526
Atomization energy at 298.15 K (kcal/mol): -1765.349734394
Atomization enthalpy at 298.15 K (kcal/mol): -1775.425646407
Atomization free energy at 298.15 K (kcal/mol): -1633.335645992