Molecule SMILES: C1C2CC3(COC3)CN12
Rotational constants A, B, C (GHz): 3.74419, 1.23623, 1.2285
Dipole moment mu (Debye): 1.1708
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1099.8922
Zero-point vibrational energy (Hartree): 0.173181
Internal energy at 0 K (Hartree): -403.104547
Internal energy at 298.15 K (Hartree): -403.097003
Enthalpy at 298.15 K (Hartree): -403.096059
Free energy at 298.15 K (Hartree): -403.136849
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1898.6539813001
Atomization energy at 298.15 K (kcal/mol): -1911.695500847
Atomization enthalpy at 298.15 K (kcal/mol): -1922.95740487
Atomization free energy at 298.15 K (kcal/mol): -1762.675291036