Molecule SMILES: CC1=CC(NC1=O)C=O
Rotational constants A, B, C (GHz): 3.00289, 1.24473, 0.99743
Dipole moment mu (Debye): 4.4295
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1186.6059
Zero-point vibrational energy (Hartree): 0.123397
Internal energy at 0 K (Hartree): -437.947226
Internal energy at 298.15 K (Hartree): -437.938622
Enthalpy at 298.15 K (Hartree): -437.937678
Free energy at 298.15 K (Hartree): -437.981034
Heat capacity at 298.15 K (cal/mol K): 30.805
Atomization energy at 0 K (kcal/mol): -1663.943024976
Atomization energy at 298.15 K (kcal/mol): -1672.7645464981
Atomization enthalpy at 298.15 K (kcal/mol): -1681.6544665011
Atomization free energy at 298.15 K (kcal/mol): -1555.3952631381