Molecule SMILES: CCC1(C)CC1C(C)=O
Rotational constants A, B, C (GHz): 2.52789, 1.08391, 0.92673
Dipole moment mu (Debye): 2.5837
Isotropic polarizability alpha (Bohr^3): 87.96
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1424.5683
Zero-point vibrational energy (Hartree): 0.203047
Internal energy at 0 K (Hartree): -388.316511
Internal energy at 298.15 K (Hartree): -388.305808
Enthalpy at 298.15 K (Hartree): -388.304864
Free energy at 298.15 K (Hartree): -388.352305
Heat capacity at 298.15 K (cal/mol K): 39.275
Atomization energy at 0 K (kcal/mol): -2179.9248504061
Atomization energy at 298.15 K (kcal/mol): -2193.6503547631
Atomization enthalpy at 298.15 K (kcal/mol): -2206.691246801
Atomization free energy at 298.15 K (kcal/mol): -2026.3890858311