Molecule SMILES: CNC1COC1=O
Rotational constants A, B, C (GHz): 4.36381, 2.37775, 1.64887
Dipole moment mu (Debye): 4.3844
Isotropic polarizability alpha (Bohr^3): 53.74
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 740.3857
Zero-point vibrational energy (Hartree): 0.113942
Internal energy at 0 K (Hartree): -361.718361
Internal energy at 298.15 K (Hartree): -361.711458
Enthalpy at 298.15 K (Hartree): -361.710514
Free energy at 298.15 K (Hartree): -361.74953
Heat capacity at 298.15 K (cal/mol K): 24.096
Atomization energy at 0 K (kcal/mol): -1328.024279587
Atomization energy at 298.15 K (kcal/mol): -1336.134833412
Atomization enthalpy at 298.15 K (kcal/mol): -1343.840016423
Atomization free energy at 298.15 K (kcal/mol): -1236.074758308