Molecule SMILES: CCC1CC(C1)OC=O
Rotational constants A, B, C (GHz): 5.65277, 0.63813, 0.61929
Dipole moment mu (Debye): 4.2189
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1837.687
Zero-point vibrational energy (Hartree): 0.181011
Internal energy at 0 K (Hartree): -424.246282
Internal energy at 298.15 K (Hartree): -424.236515
Enthalpy at 298.15 K (Hartree): -424.235571
Free energy at 298.15 K (Hartree): -424.282248
Heat capacity at 298.15 K (cal/mol K): 34.895
Atomization energy at 0 K (kcal/mol): -1999.5222879961
Atomization energy at 298.15 K (kcal/mol): -2012.0574077801
Atomization enthalpy at 298.15 K (kcal/mol): -2023.912307808
Atomization free energy at 298.15 K (kcal/mol): -1859.2093930691