Molecule SMILES: OCC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.62534, 1.79602, 1.6575
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 851.2321
Zero-point vibrational energy (Hartree): 0.143747
Internal energy at 0 K (Hartree): -363.828063
Internal energy at 298.15 K (Hartree): -363.821
Enthalpy at 298.15 K (Hartree): -363.820056
Free energy at 298.15 K (Hartree): -363.859248
Heat capacity at 298.15 K (cal/mol K): 27.382
Atomization energy at 0 K (kcal/mol): -1629.348453806
Atomization energy at 298.15 K (kcal/mol): -1640.025519441
Atomization enthalpy at 298.15 K (kcal/mol): -1649.509062958
Atomization free energy at 298.15 K (kcal/mol): -1515.1669161661