Molecule SMILES: CCC12OC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.52567, 1.36602, 1.10569
Dipole moment mu (Debye): 3.9992
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1150.0767
Zero-point vibrational energy (Hartree): 0.134346
Internal energy at 0 K (Hartree): -458.962482
Internal energy at 298.15 K (Hartree): -458.953887
Enthalpy at 298.15 K (Hartree): -458.952943
Free energy at 298.15 K (Hartree): -458.995911
Heat capacity at 298.15 K (cal/mol K): 32.022
Atomization energy at 0 K (kcal/mol): -1685.4446208611
Atomization energy at 298.15 K (kcal/mol): -1695.1603427081
Atomization enthalpy at 298.15 K (kcal/mol): -1704.6432587161
Atomization free energy at 298.15 K (kcal/mol): -1570.0256354731