Molecule SMILES: CC1(CC1)CCCC=O
Rotational constants A, B, C (GHz): 4.27789, 0.59286, 0.57016
Dipole moment mu (Debye): 2.7897
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1995.7824
Zero-point vibrational energy (Hartree): 0.203398
Internal energy at 0 K (Hartree): -388.296231
Internal energy at 298.15 K (Hartree): -388.285718
Enthalpy at 298.15 K (Hartree): -388.284774
Free energy at 298.15 K (Hartree): -388.333018
Heat capacity at 298.15 K (cal/mol K): 37.924
Atomization energy at 0 K (kcal/mol): -2167.198967886
Atomization energy at 298.15 K (kcal/mol): -2181.0436989531
Atomization enthalpy at 298.15 K (kcal/mol): -2194.084590991
Atomization free energy at 298.15 K (kcal/mol): -2014.2863197481