Molecule SMILES: OCCC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.94215, 0.89932, 0.82575
Dipole moment mu (Debye): 3.1793
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1433.0286
Zero-point vibrational energy (Hartree): 0.170896
Internal energy at 0 K (Hartree): -403.040066
Internal energy at 298.15 K (Hartree): -403.03149
Enthalpy at 298.15 K (Hartree): -403.030546
Free energy at 298.15 K (Hartree): -403.07421
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1858.1915734711
Atomization energy at 298.15 K (kcal/mol): -1870.5855037301
Atomization enthalpy at 298.15 K (kcal/mol): -1881.847407753
Atomization free energy at 298.15 K (kcal/mol): -1723.3687547851