Molecule SMILES: c1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 7.14769, 2.32787, 1.76012
Dipole moment mu (Debye): 5.5589
Isotropic polarizability alpha (Bohr^3): 44.88
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 639.068
Zero-point vibrational energy (Hartree): 0.067459
Internal energy at 0 K (Hartree): -396.491525
Internal energy at 298.15 K (Hartree): -396.485743
Enthalpy at 298.15 K (Hartree): -396.484799
Free energy at 298.15 K (Hartree): -396.521021
Heat capacity at 298.15 K (cal/mol K): 21.033
Atomization energy at 0 K (kcal/mol): -1049.6920351281
Atomization energy at 298.15 K (kcal/mol): -1054.951188057
Atomization enthalpy at 298.15 K (kcal/mol): -1060.284387048
Atomization free energy at 298.15 K (kcal/mol): -983.178591164