Molecule SMILES: N=C1CC2COC2CO1
Rotational constants A, B, C (GHz): 3.65462, 1.33616, 1.06228
Dipole moment mu (Debye): 1.6361
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1111.9771
Zero-point vibrational energy (Hartree): 0.150413
Internal energy at 0 K (Hartree): -439.080719
Internal energy at 298.15 K (Hartree): -439.07332
Enthalpy at 298.15 K (Hartree): -439.072376
Free energy at 298.15 K (Hartree): -439.113064
Heat capacity at 298.15 K (cal/mol K): 28.553
Atomization energy at 0 K (kcal/mol): -1747.368463999
Atomization energy at 298.15 K (kcal/mol): -1758.7232393541
Atomization enthalpy at 298.15 K (kcal/mol): -1768.799151367
Atomization free energy at 298.15 K (kcal/mol): -1624.531694722