Molecule SMILES: CCC(C)C1=COC=N1
Rotational constants A, B, C (GHz): 3.65925, 0.98806, 0.82876
Dipole moment mu (Debye): 1.143
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1422.2786
Zero-point vibrational energy (Hartree): 0.171376
Internal energy at 0 K (Hartree): -403.191299
Internal energy at 298.15 K (Hartree): -403.182245
Enthalpy at 298.15 K (Hartree): -403.181301
Free energy at 298.15 K (Hartree): -403.225691
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1953.0916420681
Atomization energy at 298.15 K (kcal/mol): -1965.1856230251
Atomization enthalpy at 298.15 K (kcal/mol): -1976.447527048
Atomization free energy at 298.15 K (kcal/mol): -1818.4244456141