Molecule SMILES: c1cocc1NC=O
Rotational constants A, B, C (GHz): 5.81648, 1.46071, 1.16751
Dipole moment mu (Debye): 3.9072
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 939.1887
Zero-point vibrational energy (Hartree): 0.097057
Internal energy at 0 K (Hartree): -398.647092
Internal energy at 298.15 K (Hartree): -398.640449
Enthalpy at 298.15 K (Hartree): -398.639505
Free energy at 298.15 K (Hartree): -398.678263
Heat capacity at 298.15 K (cal/mol K): 24.439
Atomization energy at 0 K (kcal/mol): -1379.796909632
Atomization energy at 298.15 K (kcal/mol): -1387.182690562
Atomization enthalpy at 298.15 K (kcal/mol): -1394.294250059
Atomization free energy at 298.15 K (kcal/mol): -1292.092486738