Molecule SMILES: OCC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.31474, 1.58798, 1.17821
Dipole moment mu (Debye): 4.3867
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1076.6018
Zero-point vibrational energy (Hartree): 0.136628
Internal energy at 0 K (Hartree): -417.959695
Internal energy at 298.15 K (Hartree): -417.95148
Enthalpy at 298.15 K (Hartree): -417.950536
Free energy at 298.15 K (Hartree): -417.992562
Heat capacity at 298.15 K (cal/mol K): 31.23
Atomization energy at 0 K (kcal/mol): -1659.4964962021
Atomization energy at 298.15 K (kcal/mol): -1669.4506714691
Atomization enthalpy at 298.15 K (kcal/mol): -1678.933587477
Atomization free energy at 298.15 K (kcal/mol): -1543.6206842621