Molecule SMILES: C1CC1OCCCC=O
Rotational constants A, B, C (GHz): 7.24322, 0.474, 0.46931
Dipole moment mu (Debye): 2.9342
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2312.7143
Zero-point vibrational energy (Hartree): 0.179672
Internal energy at 0 K (Hartree): -424.210293
Internal energy at 298.15 K (Hartree): -424.200012
Enthalpy at 298.15 K (Hartree): -424.199068
Free energy at 298.15 K (Hartree): -424.247654
Heat capacity at 298.15 K (cal/mol K): 35.567
Atomization energy at 0 K (kcal/mol): -1976.938866595
Atomization energy at 298.15 K (kcal/mol): -1989.151446753
Atomization enthalpy at 298.15 K (kcal/mol): -2001.006346781
Atomization free energy at 298.15 K (kcal/mol): -1837.5013467231