Molecule SMILES: CCC1OC(C)C1C#N
Rotational constants A, B, C (GHz): 2.15106, 1.34605, 0.98672
Dipole moment mu (Debye): 2.9446
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1287.6455
Zero-point vibrational energy (Hartree): 0.169685
Internal energy at 0 K (Hartree): -403.160031
Internal energy at 298.15 K (Hartree): -403.150309
Enthalpy at 298.15 K (Hartree): -403.149365
Free energy at 298.15 K (Hartree): -403.195265
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1933.4706906561
Atomization energy at 298.15 K (kcal/mol): -1945.145495601
Atomization enthalpy at 298.15 K (kcal/mol): -1956.407399624
Atomization free energy at 298.15 K (kcal/mol): -1799.33185678