Molecule SMILES: OC12CC(C1)C2CC#N
Rotational constants A, B, C (GHz): 3.43819, 1.04799, 0.93811
Dipole moment mu (Debye): 4.8434
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1267.3191
Zero-point vibrational energy (Hartree): 0.148024
Internal energy at 0 K (Hartree): -401.914075
Internal energy at 298.15 K (Hartree): -401.905835
Enthalpy at 298.15 K (Hartree): -401.904891
Free energy at 298.15 K (Hartree): -401.947397
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1779.4737069661
Atomization energy at 298.15 K (kcal/mol): -1790.3013747611
Atomization enthalpy at 298.15 K (kcal/mol): -1800.377286774
Atomization free energy at 298.15 K (kcal/mol): -1657.5060376541