Molecule SMILES: COc1ncc(o1)C=O
Rotational constants A, B, C (GHz): 5.19013, 0.97715, 0.82663
Dipole moment mu (Debye): 4.0681
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.059
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1311.6773
Zero-point vibrational energy (Hartree): 0.100879
Internal energy at 0 K (Hartree): -473.861644
Internal energy at 298.15 K (Hartree): -473.853655
Enthalpy at 298.15 K (Hartree): -473.852711
Free energy at 298.15 K (Hartree): -473.894818
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1473.9063168891
Atomization energy at 298.15 K (kcal/mol): -1481.3360234491
Atomization enthalpy at 298.15 K (kcal/mol): -1489.039951442
Atomization free energy at 298.15 K (kcal/mol): -1378.075652445