Molecule SMILES: CCCc1c[nH]c(n1)O
Rotational constants A, B, C (GHz): 4.40063, 0.80594, 0.71324
Dipole moment mu (Debye): 1.9341
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1603.8231
Zero-point vibrational energy (Hartree): 0.160136
Internal energy at 0 K (Hartree): -419.263164
Internal energy at 298.15 K (Hartree): -419.25402
Enthalpy at 298.15 K (Hartree): -419.253075
Free energy at 298.15 K (Hartree): -419.297647
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1849.5834050091
Atomization energy at 298.15 K (kcal/mol): -1860.7317299031
Atomization enthalpy at 298.15 K (kcal/mol): -1871.4000104121
Atomization free energy at 298.15 K (kcal/mol): -1721.350685841