Molecule SMILES: CCC1=CCCC1(C)O
Rotational constants A, B, C (GHz): 2.14939, 1.43872, 1.1284
Dipole moment mu (Debye): 1.415
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1247.1437
Zero-point vibrational energy (Hartree): 0.204718
Internal energy at 0 K (Hartree): -388.317029
Internal energy at 298.15 K (Hartree): -388.306985
Enthalpy at 298.15 K (Hartree): -388.306041
Free energy at 298.15 K (Hartree): -388.351613
Heat capacity at 298.15 K (cal/mol K): 38.243
Atomization energy at 0 K (kcal/mol): -2180.2499000681
Atomization energy at 298.15 K (kcal/mol): -2194.3889328561
Atomization enthalpy at 298.15 K (kcal/mol): -2207.429824894
Atomization free energy at 298.15 K (kcal/mol): -2025.9548496031