Molecule SMILES: CCCC1CC1OC=O
Rotational constants A, B, C (GHz): 3.08827, 0.72107, 0.63098
Dipole moment mu (Debye): 3.9074
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1818.54
Zero-point vibrational energy (Hartree): 0.180415
Internal energy at 0 K (Hartree): -424.238683
Internal energy at 298.15 K (Hartree): -424.228499
Enthalpy at 298.15 K (Hartree): -424.227555
Free energy at 298.15 K (Hartree): -424.275253
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1994.7538471051
Atomization energy at 298.15 K (kcal/mol): -2007.0272956361
Atomization enthalpy at 298.15 K (kcal/mol): -2018.882195664
Atomization free energy at 298.15 K (kcal/mol): -1854.8199676141