Molecule SMILES: CC1CCOC(C1)C#N
Rotational constants A, B, C (GHz): 2.40692, 1.33399, 1.09188
Dipole moment mu (Debye): 3.616
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1202.8257
Zero-point vibrational energy (Hartree): 0.172368
Internal energy at 0 K (Hartree): -403.178501
Internal energy at 298.15 K (Hartree): -403.16988
Enthalpy at 298.15 K (Hartree): -403.168936
Free energy at 298.15 K (Hartree): -403.211628
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1945.060781886
Atomization energy at 298.15 K (kcal/mol): -1957.42647424
Atomization enthalpy at 298.15 K (kcal/mol): -1968.688378263
Atomization free energy at 298.15 K (kcal/mol): -1809.599786547