Molecule SMILES: Cc1c(nco1)CO
Rotational constants A, B, C (GHz): 3.38442, 1.88196, 1.26094
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 924.6912
Zero-point vibrational energy (Hartree): 0.119401
Internal energy at 0 K (Hartree): -399.832699
Internal energy at 298.15 K (Hartree): -399.825059
Enthalpy at 298.15 K (Hartree): -399.824115
Free energy at 298.15 K (Hartree): -399.865002
Heat capacity at 298.15 K (cal/mol K): 27.348
Atomization energy at 0 K (kcal/mol): -1495.9243526811
Atomization energy at 298.15 K (kcal/mol): -1504.461612626
Atomization enthalpy at 298.15 K (kcal/mol): -1512.759164133
Atomization free energy at 298.15 K (kcal/mol): -1395.5593082031