Molecule SMILES: CCCC1(O)CC=CC1
Rotational constants A, B, C (GHz): 3.60969, 0.90424, 0.87761
Dipole moment mu (Debye): 1.3414
Isotropic polarizability alpha (Bohr^3): 86.65
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1480.3566
Zero-point vibrational energy (Hartree): 0.205114
Internal energy at 0 K (Hartree): -388.311819
Internal energy at 298.15 K (Hartree): -388.302122
Enthalpy at 298.15 K (Hartree): -388.301178
Free energy at 298.15 K (Hartree): -388.346356
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2176.9805781781
Atomization energy at 298.15 K (kcal/mol): -2191.3373565891
Atomization enthalpy at 298.15 K (kcal/mol): -2204.378248627
Atomization free energy at 298.15 K (kcal/mol): -2022.6560347901