Molecule SMILES: CC1(CN1)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.55507, 1.38614, 1.04124
Dipole moment mu (Debye): 2.0741
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1179.9331
Zero-point vibrational energy (Hartree): 0.159267
Internal energy at 0 K (Hartree): -456.356199
Internal energy at 298.15 K (Hartree): -456.346937
Enthalpy at 298.15 K (Hartree): -456.345993
Free energy at 298.15 K (Hartree): -456.3904
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1771.2878520611
Atomization energy at 298.15 K (kcal/mol): -1782.361503384
Atomization enthalpy at 298.15 K (kcal/mol): -1793.030411402
Atomization free energy at 298.15 K (kcal/mol): -1642.622151683