Molecule SMILES: CCCc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.13297, 0.99907, 0.80587
Dipole moment mu (Debye): 1.7639
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1461.321
Zero-point vibrational energy (Hartree): 0.170881
Internal energy at 0 K (Hartree): -403.186793
Internal energy at 298.15 K (Hartree): -403.177096
Enthalpy at 298.15 K (Hartree): -403.176152
Free energy at 298.15 K (Hartree): -403.221752
Heat capacity at 298.15 K (cal/mol K): 35.716
Atomization energy at 0 K (kcal/mol): -1950.2640865141
Atomization energy at 298.15 K (kcal/mol): -1961.9545791841
Atomization enthalpy at 298.15 K (kcal/mol): -1973.216483207
Atomization free energy at 298.15 K (kcal/mol): -1815.952687663