Molecule SMILES: CCC(C)(C)C1CC1O
Rotational constants A, B, C (GHz): 2.84364, 1.02694, 0.95075
Dipole moment mu (Debye): 1.4305
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1419.1023
Zero-point vibrational energy (Hartree): 0.226735
Internal energy at 0 K (Hartree): -389.478233
Internal energy at 298.15 K (Hartree): -389.467371
Enthalpy at 298.15 K (Hartree): -389.466427
Free energy at 298.15 K (Hartree): -389.513363
Heat capacity at 298.15 K (cal/mol K): 41.757
Atomization energy at 0 K (kcal/mol): -2281.0642409901
Atomization energy at 298.15 K (kcal/mol): -2296.4670769041
Atomization enthalpy at 298.15 K (kcal/mol): -2310.693960952
Atomization free energy at 298.15 K (kcal/mol): -2113.7408486671