Molecule SMILES: c1c2c(on1)N=COC2
Rotational constants A, B, C (GHz): 3.93989, 1.63832, 1.16558
Dipole moment mu (Debye): 4.3753
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 945.7988
Zero-point vibrational energy (Hartree): 0.092456
Internal energy at 0 K (Hartree): -452.744414
Internal energy at 298.15 K (Hartree): -452.738132
Enthalpy at 298.15 K (Hartree): -452.737188
Free energy at 298.15 K (Hartree): -452.775716
Heat capacity at 298.15 K (cal/mol K): 23.374
Atomization energy at 0 K (kcal/mol): -1388.4151182381
Atomization energy at 298.15 K (kcal/mol): -1396.027429917
Atomization enthalpy at 298.15 K (kcal/mol): -1403.138361905
Atomization free energy at 298.15 K (kcal/mol): -1298.0431545851