Molecule SMILES: CCC1(CC=O)OC1C
Rotational constants A, B, C (GHz): 2.02156, 1.19268, 0.85897
Dipole moment mu (Debye): 2.8758
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1424.5063
Zero-point vibrational energy (Hartree): 0.178597
Internal energy at 0 K (Hartree): -424.226701
Internal energy at 298.15 K (Hartree): -424.216141
Enthalpy at 298.15 K (Hartree): -424.215196
Free energy at 298.15 K (Hartree): -424.263162
Heat capacity at 298.15 K (cal/mol K): 37.353
Atomization energy at 0 K (kcal/mol): -1987.2350342671
Atomization energy at 298.15 K (kcal/mol): -1999.2725394141
Atomization enthalpy at 298.15 K (kcal/mol): -2011.126811933
Atomization free energy at 298.15 K (kcal/mol): -1847.2327562951