Molecule SMILES: Cc1ccoc1NC=O
Rotational constants A, B, C (GHz): 2.94706, 1.38332, 1.01058
Dipole moment mu (Debye): 2.8505
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1144.6088
Zero-point vibrational energy (Hartree): 0.124419
Internal energy at 0 K (Hartree): -437.941479
Internal energy at 298.15 K (Hartree): -437.932995
Enthalpy at 298.15 K (Hartree): -437.932051
Free energy at 298.15 K (Hartree): -437.975576
Heat capacity at 298.15 K (cal/mol K): 30.402
Atomization energy at 0 K (kcal/mol): -1660.3367307531
Atomization energy at 298.15 K (kcal/mol): -1669.233553355
Atomization enthalpy at 298.15 K (kcal/mol): -1678.123473358
Atomization free energy at 298.15 K (kcal/mol): -1551.970319016