Molecule SMILES: N=C1OCC1OCC=O
Rotational constants A, B, C (GHz): 3.99013, 0.81945, 0.71499
Dipole moment mu (Debye): 3.3455
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1502.8709
Zero-point vibrational energy (Hartree): 0.121893
Internal energy at 0 K (Hartree): -475.004148
Internal energy at 298.15 K (Hartree): -474.995161
Enthalpy at 298.15 K (Hartree): -474.994217
Free energy at 298.15 K (Hartree): -475.039729
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1562.986239511
Atomization energy at 298.15 K (kcal/mol): -1571.566797577
Atomization enthalpy at 298.15 K (kcal/mol): -1580.45671758
Atomization free energy at 298.15 K (kcal/mol): -1455.2950274581