Molecule SMILES: CC12CC3(OC1C23)C#N
Rotational constants A, B, C (GHz): 4.30252, 1.23557, 1.12658
Dipole moment mu (Debye): 4.9723
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1090.3033
Zero-point vibrational energy (Hartree): 0.123677
Internal energy at 0 K (Hartree): -400.694171
Internal energy at 298.15 K (Hartree): -400.686594
Enthalpy at 298.15 K (Hartree): -400.68565
Free energy at 298.15 K (Hartree): -400.726005
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1641.824587744
Atomization energy at 298.15 K (kcal/mol): -1651.2911885181
Atomization enthalpy at 298.15 K (kcal/mol): -1660.181108521
Atomization free energy at 298.15 K (kcal/mol): -1532.294146812