Molecule SMILES: CCC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 2.1399, 1.21858, 0.82239
Dipole moment mu (Debye): 3.3193
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1431.6019
Zero-point vibrational energy (Hartree): 0.169003
Internal energy at 0 K (Hartree): -403.140634
Internal energy at 298.15 K (Hartree): -403.130723
Enthalpy at 298.15 K (Hartree): -403.129779
Free energy at 298.15 K (Hartree): -403.176351
Heat capacity at 298.15 K (cal/mol K): 35.486
Atomization energy at 0 K (kcal/mol): -1921.298898583
Atomization energy at 298.15 K (kcal/mol): -1932.855104327
Atomization enthalpy at 298.15 K (kcal/mol): -1944.11700835
Atomization free energy at 298.15 K (kcal/mol): -1787.463151554