Molecule SMILES: CN1C2C3OC2C13C=O
Rotational constants A, B, C (GHz): 2.28327, 1.93538, 1.26283
Dipole moment mu (Debye): 3.0643
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 994.6934
Zero-point vibrational energy (Hartree): 0.121648
Internal energy at 0 K (Hartree): -437.758894
Internal energy at 298.15 K (Hartree): -437.751077
Enthalpy at 298.15 K (Hartree): -437.750133
Free energy at 298.15 K (Hartree): -437.791454
Heat capacity at 298.15 K (cal/mol K): 29.199
Atomization energy at 0 K (kcal/mol): -1545.762999988
Atomization energy at 298.15 K (kcal/mol): -1555.078371093
Atomization enthalpy at 298.15 K (kcal/mol): -1563.968291096
Atomization free energy at 298.15 K (kcal/mol): -1436.432106918