Molecule SMILES: COc1c(nc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.74402, 1.34086, 0.90598
Dipole moment mu (Debye): 8.8247
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1214.7001
Zero-point vibrational energy (Hartree): 0.112756
Internal energy at 0 K (Hartree): -453.975466
Internal energy at 298.15 K (Hartree): -453.967109
Enthalpy at 298.15 K (Hartree): -453.966165
Free energy at 298.15 K (Hartree): -454.0093
Heat capacity at 298.15 K (cal/mol K): 29.445
Atomization energy at 0 K (kcal/mol): -1533.0597077921
Atomization energy at 298.15 K (kcal/mol): -1541.147043784
Atomization enthalpy at 298.15 K (kcal/mol): -1549.443967782
Atomization free energy at 298.15 K (kcal/mol): -1430.905635155