Molecule SMILES: CCC1(CC1)CCC=O
Rotational constants A, B, C (GHz): 2.50235, 0.86202, 0.7152
Dipole moment mu (Debye): 2.7724
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1653.4717
Zero-point vibrational energy (Hartree): 0.203487
Internal energy at 0 K (Hartree): -388.295395
Internal energy at 298.15 K (Hartree): -388.284917
Enthalpy at 298.15 K (Hartree): -388.283973
Free energy at 298.15 K (Hartree): -388.332057
Heat capacity at 298.15 K (cal/mol K): 37.909
Atomization energy at 0 K (kcal/mol): -2166.674370362
Atomization energy at 298.15 K (kcal/mol): -2180.5410642441
Atomization enthalpy at 298.15 K (kcal/mol): -2193.581956282
Atomization free energy at 298.15 K (kcal/mol): -2013.6832835991