Molecule SMILES: CN=c1occ(o1)CO
Rotational constants A, B, C (GHz): 4.72307, 0.92304, 0.80861
Dipole moment mu (Debye): 2.2054
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1400.9257
Zero-point vibrational energy (Hartree): 0.123005
Internal energy at 0 K (Hartree): -475.025723
Internal energy at 298.15 K (Hartree): -475.016668
Enthalpy at 298.15 K (Hartree): -475.015724
Free energy at 298.15 K (Hartree): -475.060815
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1576.5247461861
Atomization energy at 298.15 K (kcal/mol): -1585.06263364
Atomization enthalpy at 298.15 K (kcal/mol): -1593.952553643
Atomization free energy at 298.15 K (kcal/mol): -1468.5266822321