Molecule SMILES: Cn1c(noc1=O)C=O
Rotational constants A, B, C (GHz): 3.4472, 1.30928, 0.95465
Dipole moment mu (Debye): 4.8805
Isotropic polarizability alpha (Bohr^3): 62.5
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.102
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1120.0935
Zero-point vibrational energy (Hartree): 0.08812
Internal energy at 0 K (Hartree): -489.900307
Internal energy at 298.15 K (Hartree): -489.892215
Enthalpy at 298.15 K (Hartree): -489.891271
Free energy at 298.15 K (Hartree): -489.933597
Heat capacity at 298.15 K (cal/mol K): 27.697
Atomization energy at 0 K (kcal/mol): -1349.563526012
Atomization energy at 298.15 K (kcal/mol): -1356.039418892
Atomization enthalpy at 298.15 K (kcal/mol): -1363.1503508801
Atomization free energy at 298.15 K (kcal/mol): -1260.183026579