Molecule SMILES: NC(=O)C1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.12688, 1.68678, 1.18156
Dipole moment mu (Debye): 4.327
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1062.7749
Zero-point vibrational energy (Hartree): 0.122576
Internal energy at 0 K (Hartree): -475.041157
Internal energy at 298.15 K (Hartree): -475.032068
Enthalpy at 298.15 K (Hartree): -475.031124
Free energy at 298.15 K (Hartree): -475.076061
Heat capacity at 298.15 K (cal/mol K): 31.902
Atomization energy at 0 K (kcal/mol): -1586.209720092
Atomization energy at 298.15 K (kcal/mol): -1594.72627224
Atomization enthalpy at 298.15 K (kcal/mol): -1603.616192243
Atomization free energy at 298.15 K (kcal/mol): -1478.093684446