Molecule SMILES: CCCc1ncc(o1)C
Rotational constants A, B, C (GHz): 4.12325, 0.8412, 0.73605
Dipole moment mu (Debye): 1.8115
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1612.5896
Zero-point vibrational energy (Hartree): 0.170742
Internal energy at 0 K (Hartree): -403.205862
Internal energy at 298.15 K (Hartree): -403.196393
Enthalpy at 298.15 K (Hartree): -403.195449
Free energy at 298.15 K (Hartree): -403.241206
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1962.2300556351
Atomization energy at 298.15 K (kcal/mol): -1974.0636203571
Atomization enthalpy at 298.15 K (kcal/mol): -1985.32552438
Atomization free energy at 298.15 K (kcal/mol): -1828.160247749