Molecule SMILES: CCCc1cnoc1
Rotational constants A, B, C (GHz): 6.63177, 1.00816, 0.93271
Dipole moment mu (Debye): 3.3268
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1251.878
Zero-point vibrational energy (Hartree): 0.142703
Internal energy at 0 K (Hartree): -363.865071
Internal energy at 298.15 K (Hartree): -363.857243
Enthalpy at 298.15 K (Hartree): -363.856299
Free energy at 298.15 K (Hartree): -363.898309
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1652.5713068781
Atomization energy at 298.15 K (kcal/mol): -1662.768328128
Atomization enthalpy at 298.15 K (kcal/mol): -1672.251871645
Atomization free energy at 298.15 K (kcal/mol): -1539.678045215