Molecule SMILES: CC1=CCCC1CO
Rotational constants A, B, C (GHz): 2.8524, 1.79925, 1.24427
Dipole moment mu (Debye): 1.3848
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1031.1503
Zero-point vibrational energy (Hartree): 0.177345
Internal energy at 0 K (Hartree): -349.020937
Internal energy at 298.15 K (Hartree): -349.012276
Enthalpy at 298.15 K (Hartree): -349.011332
Free energy at 298.15 K (Hartree): -349.054082
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1898.6401761021
Atomization energy at 298.15 K (kcal/mol): -1910.9807680961
Atomization enthalpy at 298.15 K (kcal/mol): -1922.243299628
Atomization free energy at 298.15 K (kcal/mol): -1765.9402203631