Molecule SMILES: CC(C)C1CC1OC=O
Rotational constants A, B, C (GHz): 2.53299, 1.01256, 0.80983
Dipole moment mu (Debye): 3.7882
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1477.1893
Zero-point vibrational energy (Hartree): 0.179791
Internal energy at 0 K (Hartree): -424.23977
Internal energy at 298.15 K (Hartree): -424.229539
Enthalpy at 298.15 K (Hartree): -424.228595
Free energy at 298.15 K (Hartree): -424.276248
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -1995.4359493881
Atomization energy at 298.15 K (kcal/mol): -2007.6799049961
Atomization enthalpy at 298.15 K (kcal/mol): -2019.534805024
Atomization free energy at 298.15 K (kcal/mol): -1855.4443390691