Molecule SMILES: CCC1OC1C(C)C#N
Rotational constants A, B, C (GHz): 2.59896, 1.13227, 0.88813
Dipole moment mu (Debye): 4.1599
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1384.0492
Zero-point vibrational energy (Hartree): 0.168995
Internal energy at 0 K (Hartree): -403.148885
Internal energy at 298.15 K (Hartree): -403.13876
Enthalpy at 298.15 K (Hartree): -403.137816
Free energy at 298.15 K (Hartree): -403.185137
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -1926.4764753421
Atomization energy at 298.15 K (kcal/mol): -1937.89839416
Atomization enthalpy at 298.15 K (kcal/mol): -1949.160298183
Atomization free energy at 298.15 K (kcal/mol): -1792.976445628