Molecule SMILES: NC1(CC2CC12O)C#N
Rotational constants A, B, C (GHz): 2.46712, 1.53873, 1.33453
Dipole moment mu (Debye): 3.8359
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1027.9872
Zero-point vibrational energy (Hartree): 0.135553
Internal energy at 0 K (Hartree): -417.97733
Internal energy at 298.15 K (Hartree): -417.968652
Enthalpy at 298.15 K (Hartree): -417.967708
Free energy at 298.15 K (Hartree): -418.010184
Heat capacity at 298.15 K (cal/mol K): 33.148
Atomization energy at 0 K (kcal/mol): -1670.562617417
Atomization energy at 298.15 K (kcal/mol): -1680.2262560171
Atomization enthalpy at 298.15 K (kcal/mol): -1689.709172025
Atomization free energy at 298.15 K (kcal/mol): -1554.67864786