Molecule SMILES: CCC1(OCC1O)C=O
Rotational constants A, B, C (GHz): 1.95337, 1.46716, 1.29332
Dipole moment mu (Debye): 1.0689
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1128.714
Zero-point vibrational energy (Hartree): 0.156309
Internal energy at 0 K (Hartree): -460.149365
Internal energy at 298.15 K (Hartree): -460.139577
Enthalpy at 298.15 K (Hartree): -460.138633
Free energy at 298.15 K (Hartree): -460.184307
Heat capacity at 298.15 K (cal/mol K): 35.046
Atomization energy at 0 K (kcal/mol): -1802.3727653941
Atomization energy at 298.15 K (kcal/mol): -1813.116974492
Atomization enthalpy at 298.15 K (kcal/mol): -1823.7858825101
Atomization free energy at 298.15 K (kcal/mol): -1674.5322393511