Molecule SMILES: CC1OC(C#N)C1(C)C
Rotational constants A, B, C (GHz): 2.18247, 1.37438, 1.16741
Dipole moment mu (Debye): 4.5633
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1188.5518
Zero-point vibrational energy (Hartree): 0.168677
Internal energy at 0 K (Hartree): -403.156035
Internal energy at 298.15 K (Hartree): -403.146215
Enthalpy at 298.15 K (Hartree): -403.145271
Free energy at 298.15 K (Hartree): -403.190909
Heat capacity at 298.15 K (cal/mol K): 36.109
Atomization energy at 0 K (kcal/mol): -1930.963164692
Atomization energy at 298.15 K (kcal/mol): -1942.576473755
Atomization enthalpy at 298.15 K (kcal/mol): -1953.838377778
Atomization free energy at 298.15 K (kcal/mol): -1796.598427576