Molecule SMILES: OC1C2CC1N2CC#N
Rotational constants A, B, C (GHz): 4.66623, 1.02348, 0.9341
Dipole moment mu (Debye): 3.8967
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1231.2817
Zero-point vibrational energy (Hartree): 0.135881
Internal energy at 0 K (Hartree): -417.924908
Internal energy at 298.15 K (Hartree): -417.916761
Enthalpy at 298.15 K (Hartree): -417.915817
Free energy at 298.15 K (Hartree): -417.958112
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1637.6673406191
Atomization energy at 298.15 K (kcal/mol): -1647.6641864981
Atomization enthalpy at 298.15 K (kcal/mol): -1657.147102506
Atomization free energy at 298.15 K (kcal/mol): -1522.0029992121