Molecule SMILES: CCCc1c(nco1)C
Rotational constants A, B, C (GHz): 3.06019, 0.99652, 0.7953
Dipole moment mu (Debye): 1.8814
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1490.0245
Zero-point vibrational energy (Hartree): 0.170788
Internal energy at 0 K (Hartree): -403.20184
Internal energy at 298.15 K (Hartree): -403.192371
Enthalpy at 298.15 K (Hartree): -403.191427
Free energy at 298.15 K (Hartree): -403.237137
Heat capacity at 298.15 K (cal/mol K): 33.78
Atomization energy at 0 K (kcal/mol): -1959.7062144371
Atomization energy at 298.15 K (kcal/mol): -1971.5397791591
Atomization enthalpy at 298.15 K (kcal/mol): -1982.801683182
Atomization free energy at 298.15 K (kcal/mol): -1825.6069136281