Molecule SMILES: CC1(C)N2CC2CC1=O
Rotational constants A, B, C (GHz): 2.18067, 1.81203, 1.43382
Dipole moment mu (Debye): 1.6985
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1028.8144
Zero-point vibrational energy (Hartree): 0.170128
Internal energy at 0 K (Hartree): -403.159613
Internal energy at 298.15 K (Hartree): -403.150934
Enthalpy at 298.15 K (Hartree): -403.14999
Free energy at 298.15 K (Hartree): -403.192405
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1933.208391894
Atomization energy at 298.15 K (kcal/mol): -1945.5376887261
Atomization enthalpy at 298.15 K (kcal/mol): -1956.799592749
Atomization free energy at 298.15 K (kcal/mol): -1797.53718104