Molecule SMILES: COC1(CC1N)C#N
Rotational constants A, B, C (GHz): 2.6695, 1.85515, 1.35271
Dipole moment mu (Debye): 4.5002
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 951.7026
Zero-point vibrational energy (Hartree): 0.129385
Internal energy at 0 K (Hartree): -379.894882
Internal energy at 298.15 K (Hartree): -379.886198
Enthalpy at 298.15 K (Hartree): -379.885254
Free energy at 298.15 K (Hartree): -379.927895
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -1522.6738063331
Atomization energy at 298.15 K (kcal/mol): -1531.444499626
Atomization enthalpy at 298.15 K (kcal/mol): -1540.335047138
Atomization free energy at 298.15 K (kcal/mol): -1416.016729112