Molecule SMILES: CN1C2COC2C1C#N
Rotational constants A, B, C (GHz): 2.20501, 1.73737, 1.13996
Dipole moment mu (Debye): 5.6188
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1085.8086
Zero-point vibrational energy (Hartree): 0.135908
Internal energy at 0 K (Hartree): -417.959237
Internal energy at 298.15 K (Hartree): -417.951085
Enthalpy at 298.15 K (Hartree): -417.950141
Free energy at 298.15 K (Hartree): -417.992267
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1659.20909708
Atomization energy at 298.15 K (kcal/mol): -1669.202805414
Atomization enthalpy at 298.15 K (kcal/mol): -1678.685721422
Atomization free energy at 298.15 K (kcal/mol): -1543.435569107