Molecule SMILES: CN(C=O)C1C2COC12
Rotational constants A, B, C (GHz): 3.14481, 1.23668, 1.12635
Dipole moment mu (Debye): 4.0934
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1135.8924
Zero-point vibrational energy (Hartree): 0.147385
Internal energy at 0 K (Hartree): -439.052939
Internal energy at 298.15 K (Hartree): -439.044464
Enthalpy at 298.15 K (Hartree): -439.043519
Free energy at 298.15 K (Hartree): -439.08654
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1729.936263979
Atomization energy at 298.15 K (kcal/mol): -1740.61583965
Atomization enthalpy at 298.15 K (kcal/mol): -1750.691124154
Atomization free energy at 298.15 K (kcal/mol): -1607.887646006