Molecule SMILES: OC(C#N)C12CC(C1)N2
Rotational constants A, B, C (GHz): 2.94606, 1.37271, 1.12955
Dipole moment mu (Debye): 4.028
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1092.5526
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -417.94143
Internal energy at 298.15 K (Hartree): -417.933478
Enthalpy at 298.15 K (Hartree): -417.932534
Free energy at 298.15 K (Hartree): -417.974292
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1648.0350443171
Atomization energy at 298.15 K (kcal/mol): -1658.1542544511
Atomization enthalpy at 298.15 K (kcal/mol): -1667.637170459
Atomization free energy at 298.15 K (kcal/mol): -1532.156094832