Molecule SMILES: O=CCN1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.79375, 0.90665, 0.89124
Dipole moment mu (Debye): 1.7413
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1279.1753
Zero-point vibrational energy (Hartree): 0.121994
Internal energy at 0 K (Hartree): -437.756601
Internal energy at 298.15 K (Hartree): -437.749089
Enthalpy at 298.15 K (Hartree): -437.748144
Free energy at 298.15 K (Hartree): -437.789633
Heat capacity at 298.15 K (cal/mol K): 28.007
Atomization energy at 0 K (kcal/mol): -1544.324121851
Atomization energy at 298.15 K (kcal/mol): -1553.830883201
Atomization enthalpy at 298.15 K (kcal/mol): -1562.720175695
Atomization free energy at 298.15 K (kcal/mol): -1435.289413029