Molecule SMILES: CC1OC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.2003, 1.63425, 1.10699
Dipole moment mu (Debye): 2.8029
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1132.4645
Zero-point vibrational energy (Hartree): 0.146432
Internal energy at 0 K (Hartree): -401.934319
Internal energy at 298.15 K (Hartree): -401.925595
Enthalpy at 298.15 K (Hartree): -401.92465
Free energy at 298.15 K (Hartree): -401.968157
Heat capacity at 298.15 K (cal/mol K): 32.455
Atomization energy at 0 K (kcal/mol): -1792.1769991621
Atomization energy at 298.15 K (kcal/mol): -1802.700952601
Atomization enthalpy at 298.15 K (kcal/mol): -1812.776237105
Atomization free energy at 298.15 K (kcal/mol): -1670.533124494