Molecule SMILES: CCC1COC1(C)C#N
Rotational constants A, B, C (GHz): 2.59178, 1.06387, 1.0405
Dipole moment mu (Debye): 4.5313
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1314.3321
Zero-point vibrational energy (Hartree): 0.169253
Internal energy at 0 K (Hartree): -403.151831
Internal energy at 298.15 K (Hartree): -403.141947
Enthalpy at 298.15 K (Hartree): -403.141003
Free energy at 298.15 K (Hartree): -403.187559
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1928.3251168561
Atomization energy at 298.15 K (kcal/mol): -1939.8982653431
Atomization enthalpy at 298.15 K (kcal/mol): -1951.160169366
Atomization free energy at 298.15 K (kcal/mol): -1794.4962724261