Molecule SMILES: C1Cn2c1nc(c2O)O
Rotational constants A, B, C (GHz): 3.16361, 1.54463, 1.06165
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1065.4307
Zero-point vibrational energy (Hartree): 0.113481
Internal energy at 0 K (Hartree): -453.937193
Internal energy at 298.15 K (Hartree): -453.929205
Enthalpy at 298.15 K (Hartree): -453.92826
Free energy at 298.15 K (Hartree): -453.969587
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1509.043055835
Atomization energy at 298.15 K (kcal/mol): -1517.361942648
Atomization enthalpy at 298.15 K (kcal/mol): -1525.658239137
Atomization free energy at 298.15 K (kcal/mol): -1405.985370238