Molecule SMILES: CC1(C)N2CCC12C=O
Rotational constants A, B, C (GHz): 2.30599, 1.55022, 1.16323
Dipole moment mu (Debye): 3.0063
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1141.4894
Zero-point vibrational energy (Hartree): 0.169385
Internal energy at 0 K (Hartree): -403.120797
Internal energy at 298.15 K (Hartree): -403.111701
Enthalpy at 298.15 K (Hartree): -403.110757
Free energy at 298.15 K (Hartree): -403.154128
Heat capacity at 298.15 K (cal/mol K): 34.616
Atomization energy at 0 K (kcal/mol): -1908.85100255
Atomization energy at 298.15 K (kcal/mol): -1920.918628129
Atomization enthalpy at 298.15 K (kcal/mol): -1932.180532152
Atomization free energy at 298.15 K (kcal/mol): -1773.5180190471