Molecule SMILES: CCC1(C)CC1CC=O
Rotational constants A, B, C (GHz): 3.36126, 0.75483, 0.69726
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1713.5605
Zero-point vibrational energy (Hartree): 0.202943
Internal energy at 0 K (Hartree): -388.297011
Internal energy at 298.15 K (Hartree): -388.286307
Enthalpy at 298.15 K (Hartree): -388.285363
Free energy at 298.15 K (Hartree): -388.333541
Heat capacity at 298.15 K (cal/mol K): 38.694
Atomization energy at 0 K (kcal/mol): -2167.6884249061
Atomization energy at 298.15 K (kcal/mol): -2181.4133017541
Atomization enthalpy at 298.15 K (kcal/mol): -2194.454193792
Atomization free energy at 298.15 K (kcal/mol): -2014.6145069551