Molecule SMILES: OC12CC1NC2C=O
Rotational constants A, B, C (GHz): 3.04303, 1.99951, 1.55348
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 840.8882
Zero-point vibrational energy (Hartree): 0.11745
Internal energy at 0 K (Hartree): -399.743861
Internal energy at 298.15 K (Hartree): -399.736313
Enthalpy at 298.15 K (Hartree): -399.735369
Free energy at 298.15 K (Hartree): -399.776029
Heat capacity at 298.15 K (cal/mol K): 27.845
Atomization energy at 0 K (kcal/mol): -1440.177708139
Atomization energy at 298.15 K (kcal/mol): -1448.772698912
Atomization enthalpy at 298.15 K (kcal/mol): -1457.070250419
Atomization free energy at 298.15 K (kcal/mol): -1339.7279499461