Molecule SMILES: NC12CCC1OC2C#N
Rotational constants A, B, C (GHz): 2.40208, 1.49943, 1.36813
Dipole moment mu (Debye): 4.419
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1032.2672
Zero-point vibrational energy (Hartree): 0.13629
Internal energy at 0 K (Hartree): -417.975397
Internal energy at 298.15 K (Hartree): -417.967113
Enthalpy at 298.15 K (Hartree): -417.966169
Free energy at 298.15 K (Hartree): -418.008537
Heat capacity at 298.15 K (cal/mol K): 30.988
Atomization energy at 0 K (kcal/mol): -1669.34964252
Atomization energy at 298.15 K (kcal/mol): -1679.260519666
Atomization enthalpy at 298.15 K (kcal/mol): -1688.743435674
Atomization free energy at 298.15 K (kcal/mol): -1553.645140537