Molecule SMILES: CN1CC2OC3CC3C12
Rotational constants A, B, C (GHz): 3.07134, 1.58352, 1.26266
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1056.5019
Zero-point vibrational energy (Hartree): 0.172059
Internal energy at 0 K (Hartree): -403.105898
Internal energy at 298.15 K (Hartree): -403.098217
Enthalpy at 298.15 K (Hartree): -403.097273
Free energy at 298.15 K (Hartree): -403.137971
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1899.501745959
Atomization energy at 298.15 K (kcal/mol): -1912.457296773
Atomization enthalpy at 298.15 K (kcal/mol): -1923.719200796
Atomization free energy at 298.15 K (kcal/mol): -1763.379356134