Molecule SMILES: CCC1(CC1)OCC=O
Rotational constants A, B, C (GHz): 2.61349, 0.91751, 0.76347
Dipole moment mu (Debye): 2.868
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1550.2797
Zero-point vibrational energy (Hartree): 0.178582
Internal energy at 0 K (Hartree): -424.213354
Internal energy at 298.15 K (Hartree): -424.202945
Enthalpy at 298.15 K (Hartree): -424.202001
Free energy at 298.15 K (Hartree): -424.250177
Heat capacity at 298.15 K (cal/mol K): 36.804
Atomization energy at 0 K (kcal/mol): -1978.8596716441
Atomization energy at 298.15 K (kcal/mol): -1990.9919306501
Atomization enthalpy at 298.15 K (kcal/mol): -2002.846830678
Atomization free energy at 298.15 K (kcal/mol): -1839.0845519301