Molecule SMILES: CCCC1CC1(C)C=O
Rotational constants A, B, C (GHz): 3.15976, 0.7821, 0.70163
Dipole moment mu (Debye): 2.7646
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1724.218
Zero-point vibrational energy (Hartree): 0.202878
Internal energy at 0 K (Hartree): -388.305486
Internal energy at 298.15 K (Hartree): -388.294599
Enthalpy at 298.15 K (Hartree): -388.293655
Free energy at 298.15 K (Hartree): -388.342169
Heat capacity at 298.15 K (cal/mol K): 38.773
Atomization energy at 0 K (kcal/mol): -2173.006563681
Atomization energy at 298.15 K (kcal/mol): -2186.6166063821
Atomization enthalpy at 298.15 K (kcal/mol): -2199.65749842
Atomization free energy at 298.15 K (kcal/mol): -2020.0286546071