Molecule SMILES: CCC1(OC1C)C(C)O
Rotational constants A, B, C (GHz): 1.91677, 1.45524, 0.99522
Dipole moment mu (Debye): 1.9608
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1322.6305
Zero-point vibrational energy (Hartree): 0.203112
Internal energy at 0 K (Hartree): -425.421713
Internal energy at 298.15 K (Hartree): -425.411049
Enthalpy at 298.15 K (Hartree): -425.410105
Free energy at 298.15 K (Hartree): -425.457094
Heat capacity at 298.15 K (cal/mol K): 39.827
Atomization energy at 0 K (kcal/mol): -2109.2641994611
Atomization energy at 298.15 K (kcal/mol): -2123.01354916
Atomization enthalpy at 298.15 K (kcal/mol): -2136.054441198
Atomization free energy at 298.15 K (kcal/mol): -1955.213249997