Molecule SMILES: N=COC1COC1C=O
Rotational constants A, B, C (GHz): 2.45924, 1.3471, 0.94207
Dipole moment mu (Debye): 3.3948
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1205.1567
Zero-point vibrational energy (Hartree): 0.12177
Internal energy at 0 K (Hartree): -474.991954
Internal energy at 298.15 K (Hartree): -474.982919
Enthalpy at 298.15 K (Hartree): -474.981975
Free energy at 298.15 K (Hartree): -475.027388
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1555.3343947651
Atomization energy at 298.15 K (kcal/mol): -1563.884832399
Atomization enthalpy at 298.15 K (kcal/mol): -1572.774752402
Atomization free energy at 298.15 K (kcal/mol): -1447.550938889