Molecule SMILES: CCCc1cnno1
Rotational constants A, B, C (GHz): 6.93949, 1.05836, 0.97633
Dipole moment mu (Debye): 4.1829
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1192.996
Zero-point vibrational energy (Hartree): 0.130226
Internal energy at 0 K (Hartree): -379.912643
Internal energy at 298.15 K (Hartree): -379.904868
Enthalpy at 298.15 K (Hartree): -379.903924
Free energy at 298.15 K (Hartree): -379.945656
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1533.818993682
Atomization energy at 298.15 K (kcal/mol): -1543.1600926561
Atomization enthalpy at 298.15 K (kcal/mol): -1552.050640168
Atomization free energy at 298.15 K (kcal/mol): -1427.1619164611