Molecule SMILES: CC12CC(O)C3CN1C23
Rotational constants A, B, C (GHz): 3.0403, 1.56152, 1.25343
Dipole moment mu (Debye): 2.3295
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1056.1923
Zero-point vibrational energy (Hartree): 0.172198
Internal energy at 0 K (Hartree): -403.113659
Internal energy at 298.15 K (Hartree): -403.105771
Enthalpy at 298.15 K (Hartree): -403.104826
Free energy at 298.15 K (Hartree): -403.145485
Heat capacity at 298.15 K (cal/mol K): 31.967
Atomization energy at 0 K (kcal/mol): -1904.3718433081
Atomization energy at 298.15 K (kcal/mol): -1917.197499759
Atomization enthalpy at 298.15 K (kcal/mol): -1928.458776273
Atomization free energy at 298.15 K (kcal/mol): -1768.09445876