Molecule SMILES: N#CC1COC1C1CC1
Rotational constants A, B, C (GHz): 2.34081, 1.39497, 0.97056
Dipole moment mu (Debye): 2.9171
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1223.8456
Zero-point vibrational energy (Hartree): 0.147977
Internal energy at 0 K (Hartree): -401.927396
Internal energy at 298.15 K (Hartree): -401.918868
Enthalpy at 298.15 K (Hartree): -401.917924
Free energy at 298.15 K (Hartree): -401.961683
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1787.832754355
Atomization energy at 298.15 K (kcal/mol): -1798.479699558
Atomization enthalpy at 298.15 K (kcal/mol): -1808.555611571
Atomization free energy at 298.15 K (kcal/mol): -1666.470631228