Molecule SMILES: CCC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 3.99889, 0.88472, 0.81003
Dipole moment mu (Debye): 1.9726
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1495.6523
Zero-point vibrational energy (Hartree): 0.18232
Internal energy at 0 K (Hartree): -424.255412
Internal energy at 298.15 K (Hartree): -424.245735
Enthalpy at 298.15 K (Hartree): -424.244791
Free energy at 298.15 K (Hartree): -424.292776
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -2005.251445166
Atomization energy at 298.15 K (kcal/mol): -2017.8430407601
Atomization enthalpy at 298.15 K (kcal/mol): -2029.697940788
Atomization free energy at 298.15 K (kcal/mol): -1865.815807821