Molecule SMILES: NC1CC=CCOC1=O
Rotational constants A, B, C (GHz): 2.03459, 1.82476, 1.3532
Dipole moment mu (Debye): 2.0632
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1032.8123
Zero-point vibrational energy (Hartree): 0.148969
Internal energy at 0 K (Hartree): -439.101016
Internal energy at 298.15 K (Hartree): -439.092538
Enthalpy at 298.15 K (Hartree): -439.091594
Free energy at 298.15 K (Hartree): -439.134481
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1760.1050141721
Atomization energy at 298.15 K (kcal/mol): -1770.782707316
Atomization enthalpy at 298.15 K (kcal/mol): -1780.858619329
Atomization free energy at 298.15 K (kcal/mol): -1637.971054975