Molecule SMILES: CCC1(C)COCC=C1
Rotational constants A, B, C (GHz): 2.9963, 1.16744, 1.05554
Dipole moment mu (Debye): 1.1989
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1285.9377
Zero-point vibrational energy (Hartree): 0.205834
Internal energy at 0 K (Hartree): -388.302433
Internal energy at 298.15 K (Hartree): -388.293007
Enthalpy at 298.15 K (Hartree): -388.292063
Free energy at 298.15 K (Hartree): -388.336154
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -2171.0907787041
Atomization energy at 298.15 K (kcal/mol): -2185.6176120541
Atomization enthalpy at 298.15 K (kcal/mol): -2198.658504092
Atomization free energy at 298.15 K (kcal/mol): -2016.2541879721