Molecule SMILES: Cn1c(=O)onn1
Rotational constants A, B, C (GHz): 4.15275, 3.66055, 1.96997
Dipole moment mu (Debye): 3.4599
Isotropic polarizability alpha (Bohr^3): 44.89
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 587.6856
Zero-point vibrational energy (Hartree): 0.06664
Internal energy at 0 K (Hartree): -392.61282
Internal energy at 298.15 K (Hartree): -392.606835
Enthalpy at 298.15 K (Hartree): -392.605891
Free energy at 298.15 K (Hartree): -392.643045
Heat capacity at 298.15 K (cal/mol K): 20.078
Atomization energy at 0 K (kcal/mol): -964.930629444
Atomization energy at 298.15 K (kcal/mol): -970.061770537
Atomization enthalpy at 298.15 K (kcal/mol): -975.394969528
Atomization free energy at 298.15 K (kcal/mol): -898.514449375