Molecule SMILES: CNC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.40009, 1.55316, 1.17648
Dipole moment mu (Debye): 3.1067
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1082.7321
Zero-point vibrational energy (Hartree): 0.135428
Internal energy at 0 K (Hartree): -417.962368
Internal energy at 298.15 K (Hartree): -417.95391
Enthalpy at 298.15 K (Hartree): -417.952966
Free energy at 298.15 K (Hartree): -417.995393
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1661.1738277591
Atomization energy at 298.15 K (kcal/mol): -1670.9755183391
Atomization enthalpy at 298.15 K (kcal/mol): -1680.458434347
Atomization free energy at 298.15 K (kcal/mol): -1545.397162241