Molecule SMILES: CC1(CO)CN1C(N)=O
Rotational constants A, B, C (GHz): 2.66822, 1.20108, 1.06945
Dipole moment mu (Debye): 4.409
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1213.5683
Zero-point vibrational energy (Hartree): 0.158105
Internal energy at 0 K (Hartree): -456.357665
Internal energy at 298.15 K (Hartree): -456.347823
Enthalpy at 298.15 K (Hartree): -456.346879
Free energy at 298.15 K (Hartree): -456.392533
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -1772.2077802551
Atomization energy at 298.15 K (kcal/mol): -1782.917476358
Atomization enthalpy at 298.15 K (kcal/mol): -1793.586384376
Atomization free energy at 298.15 K (kcal/mol): -1643.96062838