Molecule SMILES: CC12CC(O1)C1CN1C2
Rotational constants A, B, C (GHz): 3.16226, 1.67286, 1.43668
Dipole moment mu (Debye): 1.1779
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 986.3877
Zero-point vibrational energy (Hartree): 0.172738
Internal energy at 0 K (Hartree): -403.115406
Internal energy at 298.15 K (Hartree): -403.108055
Enthalpy at 298.15 K (Hartree): -403.107111
Free energy at 298.15 K (Hartree): -403.146587
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1905.4681015311
Atomization energy at 298.15 K (kcal/mol): -1918.630730315
Atomization enthalpy at 298.15 K (kcal/mol): -1929.892634338
Atomization free energy at 298.15 K (kcal/mol): -1768.785973678