Molecule SMILES: CC1=NC2(CC2O)CO1
Rotational constants A, B, C (GHz): 3.19251, 1.23079, 1.01957
Dipole moment mu (Debye): 2.3625
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1203.1625
Zero-point vibrational energy (Hartree): 0.147017
Internal energy at 0 K (Hartree): -439.091381
Internal energy at 298.15 K (Hartree): -439.082753
Enthalpy at 298.15 K (Hartree): -439.081809
Free energy at 298.15 K (Hartree): -439.124829
Heat capacity at 298.15 K (cal/mol K): 32.227
Atomization energy at 0 K (kcal/mol): -1754.0589649571
Atomization energy at 298.15 K (kcal/mol): -1764.6425317511
Atomization enthalpy at 298.15 K (kcal/mol): -1774.718443764
Atomization free energy at 298.15 K (kcal/mol): -1631.914338107