Molecule SMILES: Cc1c(nco1)OC
Rotational constants A, B, C (GHz): 3.48558, 1.90291, 1.25021
Dipole moment mu (Debye): 0.3228
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 942.5291
Zero-point vibrational energy (Hartree): 0.118715
Internal energy at 0 K (Hartree): -399.827892
Internal energy at 298.15 K (Hartree): -399.820019
Enthalpy at 298.15 K (Hartree): -399.819075
Free energy at 298.15 K (Hartree): -399.860749
Heat capacity at 298.15 K (cal/mol K): 27.284
Atomization energy at 0 K (kcal/mol): -1492.9079169181
Atomization energy at 298.15 K (kcal/mol): -1501.2989672661
Atomization enthalpy at 298.15 K (kcal/mol): -1509.596518773
Atomization free energy at 298.15 K (kcal/mol): -1392.890512426