Molecule SMILES: CC1CC(OC1C)C#N
Rotational constants A, B, C (GHz): 2.97569, 1.17757, 0.95877
Dipole moment mu (Debye): 4.4808
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1277.1323
Zero-point vibrational energy (Hartree): 0.170999
Internal energy at 0 K (Hartree): -403.177733
Internal energy at 298.15 K (Hartree): -403.168506
Enthalpy at 298.15 K (Hartree): -403.167562
Free energy at 298.15 K (Hartree): -403.212453
Heat capacity at 298.15 K (cal/mol K): 34.076
Atomization energy at 0 K (kcal/mol): -1944.5788549741
Atomization energy at 298.15 K (kcal/mol): -1956.564276874
Atomization enthalpy at 298.15 K (kcal/mol): -1967.826180897
Atomization free energy at 298.15 K (kcal/mol): -1810.117481472