Molecule SMILES: CCC1(CC(C)C1)C=O
Rotational constants A, B, C (GHz): 2.14128, 1.23475, 0.93518
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1391.6204
Zero-point vibrational energy (Hartree): 0.203657
Internal energy at 0 K (Hartree): -388.302069
Internal energy at 298.15 K (Hartree): -388.291784
Enthalpy at 298.15 K (Hartree): -388.29084
Free energy at 298.15 K (Hartree): -388.337842
Heat capacity at 298.15 K (cal/mol K): 37.803
Atomization energy at 0 K (kcal/mol): -2170.8623654281
Atomization energy at 298.15 K (kcal/mol): -2184.8501685471
Atomization enthalpy at 298.15 K (kcal/mol): -2197.891060585
Atomization free energy at 298.15 K (kcal/mol): -2017.3134231641