Molecule SMILES: CC(C)C(=O)C1CCO1
Rotational constants A, B, C (GHz): 2.96741, 1.11346, 0.94487
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1342.2404
Zero-point vibrational energy (Hartree): 0.180425
Internal energy at 0 K (Hartree): -424.229144
Internal energy at 298.15 K (Hartree): -424.219023
Enthalpy at 298.15 K (Hartree): -424.218079
Free energy at 298.15 K (Hartree): -424.265596
Heat capacity at 298.15 K (cal/mol K): 35.68
Atomization energy at 0 K (kcal/mol): -1988.7680387541
Atomization energy at 298.15 K (kcal/mol): -2001.081020352
Atomization enthalpy at 298.15 K (kcal/mol): -2012.93592038
Atomization free energy at 298.15 K (kcal/mol): -1848.760113201