Molecule SMILES: CC1(NC1CO)C(N)=O
Rotational constants A, B, C (GHz): 3.27944, 1.08207, 0.93558
Dipole moment mu (Debye): 3.2198
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1281.2035
Zero-point vibrational energy (Hartree): 0.159013
Internal energy at 0 K (Hartree): -456.357758
Internal energy at 298.15 K (Hartree): -456.348076
Enthalpy at 298.15 K (Hartree): -456.347132
Free energy at 298.15 K (Hartree): -456.392106
Heat capacity at 298.15 K (cal/mol K): 35.874
Atomization energy at 0 K (kcal/mol): -1772.2661385921
Atomization energy at 298.15 K (kcal/mol): -1783.076236135
Atomization enthalpy at 298.15 K (kcal/mol): -1793.745144153
Atomization free energy at 298.15 K (kcal/mol): -1643.692682037