Molecule SMILES: CC12CC1(O)C1CCN21
Rotational constants A, B, C (GHz): 2.30488, 1.84787, 1.39136
Dipole moment mu (Debye): 1.2001
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1025.5887
Zero-point vibrational energy (Hartree): 0.170759
Internal energy at 0 K (Hartree): -403.084112
Internal energy at 298.15 K (Hartree): -403.075678
Enthalpy at 298.15 K (Hartree): -403.074734
Free energy at 298.15 K (Hartree): -403.116671
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1885.8308348851
Atomization energy at 298.15 K (kcal/mol): -1898.313871422
Atomization enthalpy at 298.15 K (kcal/mol): -1909.575775445
Atomization free energy at 298.15 K (kcal/mol): -1750.013414434