Molecule SMILES: CC1(CCO)CCC=C1
Rotational constants A, B, C (GHz): 2.64223, 1.00606, 0.92292
Dipole moment mu (Debye): 1.2068
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1420.8373
Zero-point vibrational energy (Hartree): 0.205435
Internal energy at 0 K (Hartree): -388.300518
Internal energy at 298.15 K (Hartree): -388.290601
Enthalpy at 298.15 K (Hartree): -388.289657
Free energy at 298.15 K (Hartree): -388.335587
Heat capacity at 298.15 K (cal/mol K): 37.232
Atomization energy at 0 K (kcal/mol): -2169.8890989691
Atomization energy at 298.15 K (kcal/mol): -2184.1078254
Atomization enthalpy at 298.15 K (kcal/mol): -2197.148717438
Atomization free energy at 298.15 K (kcal/mol): -2015.898390369