Molecule SMILES: Cc1c2c(c[nH]1)ocn2
Rotational constants A, B, C (GHz): 3.41089, 1.64363, 1.11689
Dipole moment mu (Debye): 2.7851
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1024.3559
Zero-point vibrational energy (Hartree): 0.115343
Internal energy at 0 K (Hartree): -416.849508
Internal energy at 298.15 K (Hartree): -416.842317
Enthalpy at 298.15 K (Hartree): -416.841372
Free energy at 298.15 K (Hartree): -416.881277
Heat capacity at 298.15 K (cal/mol K): 27.365
Atomization energy at 0 K (kcal/mol): -1590.6957819331
Atomization energy at 298.15 K (kcal/mol): -1599.515420928
Atomization enthalpy at 298.15 K (kcal/mol): -1607.811717417
Atomization free energy at 298.15 K (kcal/mol): -1487.501926883