Molecule SMILES: CC1OC1(C)CCC#N
Rotational constants A, B, C (GHz): 4.40162, 0.73152, 0.69055
Dipole moment mu (Debye): 4.6499
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1660.3015
Zero-point vibrational energy (Hartree): 0.168473
Internal energy at 0 K (Hartree): -403.160056
Internal energy at 298.15 K (Hartree): -403.149808
Enthalpy at 298.15 K (Hartree): -403.148864
Free energy at 298.15 K (Hartree): -403.195939
Heat capacity at 298.15 K (cal/mol K): 36.385
Atomization energy at 0 K (kcal/mol): -1933.4863783811
Atomization energy at 298.15 K (kcal/mol): -1944.831113592
Atomization enthalpy at 298.15 K (kcal/mol): -1956.093017615
Atomization free energy at 298.15 K (kcal/mol): -1799.754797846