Molecule SMILES: COc1cn[nH]c1C=O
Rotational constants A, B, C (GHz): 2.78331, 1.32064, 0.90081
Dipole moment mu (Debye): 3.5104
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1773
Electronic spatial extent r2 (Bohr^2): 1220.1116
Zero-point vibrational energy (Hartree): 0.113543
Internal energy at 0 K (Hartree): -453.963988
Internal energy at 298.15 K (Hartree): -453.955829
Enthalpy at 298.15 K (Hartree): -453.954885
Free energy at 298.15 K (Hartree): -453.997239
Heat capacity at 298.15 K (cal/mol K): 28.948
Atomization energy at 0 K (kcal/mol): -1525.85715949
Atomization energy at 298.15 K (kcal/mol): -1534.068742264
Atomization enthalpy at 298.15 K (kcal/mol): -1542.365666262
Atomization free energy at 298.15 K (kcal/mol): -1423.337249106