Molecule SMILES: NC(=O)C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.7718, 1.43915, 1.06333
Dipole moment mu (Debye): 1.923
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1104.0633
Zero-point vibrational energy (Hartree): 0.123015
Internal energy at 0 K (Hartree): -475.005561
Internal energy at 298.15 K (Hartree): -474.99697
Enthalpy at 298.15 K (Hartree): -474.996026
Free energy at 298.15 K (Hartree): -475.03929
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1563.8729097281
Atomization energy at 298.15 K (kcal/mol): -1572.701961358
Atomization enthalpy at 298.15 K (kcal/mol): -1581.591881361
Atomization free energy at 298.15 K (kcal/mol): -1455.019551007