Molecule SMILES: CC12CC3CC(O)C1N23
Rotational constants A, B, C (GHz): 2.74357, 1.64676, 1.39903
Dipole moment mu (Debye): 1.8984
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1022.8022
Zero-point vibrational energy (Hartree): 0.172404
Internal energy at 0 K (Hartree): -403.123179
Internal energy at 298.15 K (Hartree): -403.115254
Enthalpy at 298.15 K (Hartree): -403.114309
Free energy at 298.15 K (Hartree): -403.155112
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1910.3457289881
Atomization energy at 298.15 K (kcal/mol): -1923.1481676061
Atomization enthalpy at 298.15 K (kcal/mol): -1934.40944412
Atomization free energy at 298.15 K (kcal/mol): -1774.135487903