Molecule SMILES: CC1(C)OC1CCC#N
Rotational constants A, B, C (GHz): 4.71412, 0.68362, 0.64679
Dipole moment mu (Debye): 4.4587
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1746.7346
Zero-point vibrational energy (Hartree): 0.16841
Internal energy at 0 K (Hartree): -403.161053
Internal energy at 298.15 K (Hartree): -403.150849
Enthalpy at 298.15 K (Hartree): -403.149905
Free energy at 298.15 K (Hartree): -403.196982
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -1934.112004854
Atomization energy at 298.15 K (kcal/mol): -1945.484350461
Atomization enthalpy at 298.15 K (kcal/mol): -1956.746254484
Atomization free energy at 298.15 K (kcal/mol): -1800.409289733