Molecule SMILES: C1CC(C1)CCOC=O
Rotational constants A, B, C (GHz): 5.43955, 0.56806, 0.55396
Dipole moment mu (Debye): 4.3145
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 2003.2087
Zero-point vibrational energy (Hartree): 0.181881
Internal energy at 0 K (Hartree): -424.240124
Internal energy at 298.15 K (Hartree): -424.230478
Enthalpy at 298.15 K (Hartree): -424.229534
Free energy at 298.15 K (Hartree): -424.276651
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1995.658087574
Atomization energy at 298.15 K (kcal/mol): -2008.269135947
Atomization enthalpy at 298.15 K (kcal/mol): -2020.124035975
Atomization free energy at 298.15 K (kcal/mol): -1855.697225196