Molecule SMILES: OCC1=NCC2CC2O1
Rotational constants A, B, C (GHz): 3.74711, 1.1982, 0.99318
Dipole moment mu (Debye): 3.9111
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1197.2279
Zero-point vibrational energy (Hartree): 0.148773
Internal energy at 0 K (Hartree): -439.08173
Internal energy at 298.15 K (Hartree): -439.073683
Enthalpy at 298.15 K (Hartree): -439.072739
Free energy at 298.15 K (Hartree): -439.114725
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1748.002875598
Atomization energy at 298.15 K (kcal/mol): -1758.9510251211
Atomization enthalpy at 298.15 K (kcal/mol): -1769.026937134
Atomization free energy at 298.15 K (kcal/mol): -1625.5739871711