Molecule SMILES: O=CC12CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.45776, 1.42549, 1.11855
Dipole moment mu (Debye): 4.6029
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1093.3403
Zero-point vibrational energy (Hartree): 0.112359
Internal energy at 0 K (Hartree): -416.788401
Internal energy at 298.15 K (Hartree): -416.780417
Enthalpy at 298.15 K (Hartree): -416.779472
Free energy at 298.15 K (Hartree): -416.821273
Heat capacity at 298.15 K (cal/mol K): 29.206
Atomization energy at 0 K (kcal/mol): -1552.3505894701
Atomization energy at 298.15 K (kcal/mol): -1560.6726138281
Atomization enthalpy at 298.15 K (kcal/mol): -1568.968910317
Atomization free energy at 298.15 K (kcal/mol): -1449.8488768471