Molecule SMILES: COC1CC1(N)CC#N
Rotational constants A, B, C (GHz): 4.01927, 0.8703, 0.84113
Dipole moment mu (Debye): 4.0251
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1419.2236
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -419.187335
Internal energy at 298.15 K (Hartree): -419.177496
Enthalpy at 298.15 K (Hartree): -419.176552
Free energy at 298.15 K (Hartree): -419.222341
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -1802.0000250481
Atomization energy at 298.15 K (kcal/mol): -1812.7122311871
Atomization enthalpy at 298.15 K (kcal/mol): -1823.381139205
Atomization free energy at 298.15 K (kcal/mol): -1674.095493087