Molecule SMILES: CC1OC(C)(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.26374, 1.42058, 1.14022
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1246.9231
Zero-point vibrational energy (Hartree): 0.203058
Internal energy at 0 K (Hartree): -388.321942
Internal energy at 298.15 K (Hartree): -388.311645
Enthalpy at 298.15 K (Hartree): -388.310701
Free energy at 298.15 K (Hartree): -388.356584
Heat capacity at 298.15 K (cal/mol K): 38.998
Atomization energy at 0 K (kcal/mol): -2183.332851785
Atomization energy at 298.15 K (kcal/mol): -2197.313124796
Atomization enthalpy at 298.15 K (kcal/mol): -2210.354016834
Atomization free energy at 298.15 K (kcal/mol): -2029.074196842