Molecule SMILES: C1C2COC3CC(C3)N12
Rotational constants A, B, C (GHz): 2.60835, 1.95731, 1.46092
Dipole moment mu (Debye): 1.3807
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 959.7473
Zero-point vibrational energy (Hartree): 0.174181
Internal energy at 0 K (Hartree): -403.095949
Internal energy at 298.15 K (Hartree): -403.089073
Enthalpy at 298.15 K (Hartree): -403.088128
Free energy at 298.15 K (Hartree): -403.126712
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1893.2586589181
Atomization energy at 298.15 K (kcal/mol): -1906.719354477
Atomization enthalpy at 298.15 K (kcal/mol): -1917.980630991
Atomization free energy at 298.15 K (kcal/mol): -1756.314232303