Molecule SMILES: CCC1CC2CC12CO
Rotational constants A, B, C (GHz): 2.11732, 1.30451, 0.94692
Dipole moment mu (Debye): 1.5285
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1360.3081
Zero-point vibrational energy (Hartree): 0.205148
Internal energy at 0 K (Hartree): -388.26218
Internal energy at 298.15 K (Hartree): -388.252342
Enthalpy at 298.15 K (Hartree): -388.251398
Free energy at 298.15 K (Hartree): -388.297042
Heat capacity at 298.15 K (cal/mol K): 36.955
Atomization energy at 0 K (kcal/mol): -2145.8316589271
Atomization energy at 298.15 K (kcal/mol): -2160.0999585691
Atomization enthalpy at 298.15 K (kcal/mol): -2173.140850607
Atomization free energy at 298.15 K (kcal/mol): -1991.711055964