Molecule SMILES: C1CN1C12CC1COC2
Rotational constants A, B, C (GHz): 3.4498, 1.29919, 1.193
Dipole moment mu (Debye): 2.1852
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1115.4663
Zero-point vibrational energy (Hartree): 0.172341
Internal energy at 0 K (Hartree): -403.100135
Internal energy at 298.15 K (Hartree): -403.092346
Enthalpy at 298.15 K (Hartree): -403.091402
Free energy at 298.15 K (Hartree): -403.132389
Heat capacity at 298.15 K (cal/mol K): 30.862
Atomization energy at 0 K (kcal/mol): -1895.8854115921
Atomization energy at 298.15 K (kcal/mol): -1908.7731914341
Atomization enthalpy at 298.15 K (kcal/mol): -1920.035095457
Atomization free energy at 298.15 K (kcal/mol): -1759.876600896