Molecule SMILES: CC1=NC2C(O1)C2(C)O
Rotational constants A, B, C (GHz): 3.73036, 1.21762, 1.17594
Dipole moment mu (Debye): 0.6806
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1123.9421
Zero-point vibrational energy (Hartree): 0.14613
Internal energy at 0 K (Hartree): -439.088449
Internal energy at 298.15 K (Hartree): -439.079689
Enthalpy at 298.15 K (Hartree): -439.078745
Free energy at 298.15 K (Hartree): -439.121477
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1752.2191085691
Atomization energy at 298.15 K (kcal/mol): -1762.719844175
Atomization enthalpy at 298.15 K (kcal/mol): -1772.795756188
Atomization free energy at 298.15 K (kcal/mol): -1629.810927939