Molecule SMILES: CCCc1cc(no1)O
Rotational constants A, B, C (GHz): 5.79788, 0.75015, 0.70255
Dipole moment mu (Debye): 1.9336
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1621.312
Zero-point vibrational energy (Hartree): 0.147449
Internal energy at 0 K (Hartree): -439.096928
Internal energy at 298.15 K (Hartree): -439.088068
Enthalpy at 298.15 K (Hartree): -439.087124
Free energy at 298.15 K (Hartree): -439.13146
Heat capacity at 298.15 K (cal/mol K): 32.286
Atomization energy at 0 K (kcal/mol): -1757.5397573801
Atomization energy at 298.15 K (kcal/mol): -1767.9777420861
Atomization enthalpy at 298.15 K (kcal/mol): -1778.0536540991
Atomization free energy at 298.15 K (kcal/mol): -1636.0753502861