Molecule SMILES: OCCC12CN1CC=C2
Rotational constants A, B, C (GHz): 4.13926, 0.92876, 0.85145
Dipole moment mu (Debye): 2.5728
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1401.6883
Zero-point vibrational energy (Hartree): 0.171187
Internal energy at 0 K (Hartree): -403.120828
Internal energy at 298.15 K (Hartree): -403.112114
Enthalpy at 298.15 K (Hartree): -403.111169
Free energy at 298.15 K (Hartree): -403.15463
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1908.8704553291
Atomization energy at 298.15 K (kcal/mol): -1921.177789346
Atomization enthalpy at 298.15 K (kcal/mol): -1932.43906586
Atomization free energy at 298.15 K (kcal/mol): -1773.8330285651