Molecule SMILES: CCCC1(CC1)OC=O
Rotational constants A, B, C (GHz): 1.97543, 1.11419, 0.79977
Dipole moment mu (Debye): 3.9492
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1506.8478
Zero-point vibrational energy (Hartree): 0.180069
Internal energy at 0 K (Hartree): -424.242655
Internal energy at 298.15 K (Hartree): -424.232598
Enthalpy at 298.15 K (Hartree): -424.231654
Free energy at 298.15 K (Hartree): -424.27835
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -1997.2463128531
Atomization energy at 298.15 K (kcal/mol): -2009.5994550271
Atomization enthalpy at 298.15 K (kcal/mol): -2021.454355055
Atomization free energy at 298.15 K (kcal/mol): -1856.7633629871