Molecule SMILES: CCC1(C)OCC(C)=C1
Rotational constants A, B, C (GHz): 3.12843, 1.03474, 1.00415
Dipole moment mu (Debye): 1.6234
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1382.291
Zero-point vibrational energy (Hartree): 0.203676
Internal energy at 0 K (Hartree): -388.315145
Internal energy at 298.15 K (Hartree): -388.30489
Enthalpy at 298.15 K (Hartree): -388.303946
Free energy at 298.15 K (Hartree): -388.350141
Heat capacity at 298.15 K (cal/mol K): 38.228
Atomization energy at 0 K (kcal/mol): -2179.067673112
Atomization energy at 298.15 K (kcal/mol): -2193.0743015011
Atomization enthalpy at 298.15 K (kcal/mol): -2206.115193539
Atomization free energy at 298.15 K (kcal/mol): -2025.0311563551