Molecule SMILES: CC1(CCO1)C#N
Rotational constants A, B, C (GHz): 4.09888, 2.40268, 1.98579
Dipole moment mu (Debye): 4.2051
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 695.0499
Zero-point vibrational energy (Hartree): 0.112959
Internal energy at 0 K (Hartree): -324.573162
Internal energy at 298.15 K (Hartree): -324.566166
Enthalpy at 298.15 K (Hartree): -324.565222
Free energy at 298.15 K (Hartree): -324.604197
Heat capacity at 298.15 K (cal/mol K): 24.899
Atomization energy at 0 K (kcal/mol): -1373.5864530591
Atomization energy at 298.15 K (kcal/mol): -1381.6392760561
Atomization enthalpy at 298.15 K (kcal/mol): -1389.344459067
Atomization free energy at 298.15 K (kcal/mol): -1281.808869246