Molecule SMILES: CC12CCN1CC21CO1
Rotational constants A, B, C (GHz): 2.61755, 1.58277, 1.38277
Dipole moment mu (Debye): 2.2932
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1044.2361
Zero-point vibrational energy (Hartree): 0.17028
Internal energy at 0 K (Hartree): -403.085392
Internal energy at 298.15 K (Hartree): -403.077039
Enthalpy at 298.15 K (Hartree): -403.076095
Free energy at 298.15 K (Hartree): -403.11842
Heat capacity at 298.15 K (cal/mol K): 32.385
Atomization energy at 0 K (kcal/mol): -1886.6340464051
Atomization energy at 298.15 K (kcal/mol): -1899.1679111711
Atomization enthalpy at 298.15 K (kcal/mol): -1910.429815194
Atomization free energy at 298.15 K (kcal/mol): -1751.1109276751