Molecule SMILES: CNC(=O)C1OCC1O
Rotational constants A, B, C (GHz): 2.69653, 1.28307, 0.94952
Dipole moment mu (Debye): 5.8205
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1246.3323
Zero-point vibrational energy (Hartree): 0.146403
Internal energy at 0 K (Hartree): -476.217739
Internal energy at 298.15 K (Hartree): -476.208003
Enthalpy at 298.15 K (Hartree): -476.207059
Free energy at 298.15 K (Hartree): -476.253755
Heat capacity at 298.15 K (cal/mol K): 33.645
Atomization energy at 0 K (kcal/mol): -1696.673894416
Atomization energy at 298.15 K (kcal/mol): -1706.5615537291
Atomization enthalpy at 298.15 K (kcal/mol): -1716.637465742
Atomization free energy at 298.15 K (kcal/mol): -1575.884687006