Molecule SMILES: CC1=CC(CO)OC1=N
Rotational constants A, B, C (GHz): 3.26409, 1.12542, 0.89143
Dipole moment mu (Debye): 2.0365
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1305.1378
Zero-point vibrational energy (Hartree): 0.147573
Internal energy at 0 K (Hartree): -439.115752
Internal energy at 298.15 K (Hartree): -439.106874
Enthalpy at 298.15 K (Hartree): -439.105929
Free energy at 298.15 K (Hartree): -439.149573
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1769.3519867961
Atomization energy at 298.15 K (kcal/mol): -1779.7786763401
Atomization enthalpy at 298.15 K (kcal/mol): -1789.8539608441
Atomization free energy at 298.15 K (kcal/mol): -1647.441420803