Molecule SMILES: CC1(NC2CC12O)C#N
Rotational constants A, B, C (GHz): 2.42963, 1.55494, 1.36391
Dipole moment mu (Debye): 3.9898
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1023.9396
Zero-point vibrational energy (Hartree): 0.134823
Internal energy at 0 K (Hartree): -417.96601
Internal energy at 298.15 K (Hartree): -417.957344
Enthalpy at 298.15 K (Hartree): -417.956399
Free energy at 298.15 K (Hartree): -417.998781
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1663.459215537
Atomization energy at 298.15 K (kcal/mol): -1673.130384245
Atomization enthalpy at 298.15 K (kcal/mol): -1682.612672744
Atomization free energy at 298.15 K (kcal/mol): -1547.523162733