Molecule SMILES: OCC1=CCN2CC12
Rotational constants A, B, C (GHz): 4.71476, 1.48256, 1.23107
Dipole moment mu (Debye): 2.3452
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 984.9166
Zero-point vibrational energy (Hartree): 0.142966
Internal energy at 0 K (Hartree): -363.832034
Internal energy at 298.15 K (Hartree): -363.824636
Enthalpy at 298.15 K (Hartree): -363.823692
Free energy at 298.15 K (Hartree): -363.86381
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1631.8402920451
Atomization energy at 298.15 K (kcal/mol): -1642.3071421651
Atomization enthalpy at 298.15 K (kcal/mol): -1651.790685682
Atomization free energy at 298.15 K (kcal/mol): -1518.029612224