Molecule SMILES: CC1=NC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.02974, 1.10303, 0.92374
Dipole moment mu (Debye): 1.8171
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1250.7566
Zero-point vibrational energy (Hartree): 0.124366
Internal energy at 0 K (Hartree): -437.901812
Internal energy at 298.15 K (Hartree): -437.89376
Enthalpy at 298.15 K (Hartree): -437.892815
Free energy at 298.15 K (Hartree): -437.935228
Heat capacity at 298.15 K (cal/mol K): 28.838
Atomization energy at 0 K (kcal/mol): -1635.4453312501
Atomization energy at 298.15 K (kcal/mol): -1644.61323774
Atomization enthalpy at 298.15 K (kcal/mol): -1653.502530234
Atomization free energy at 298.15 K (kcal/mol): -1526.651585884