Molecule SMILES: CC1COCC1(C)C#N
Rotational constants A, B, C (GHz): 2.09953, 1.49723, 1.20831
Dipole moment mu (Debye): 3.8246
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1145.5997
Zero-point vibrational energy (Hartree): 0.171144
Internal energy at 0 K (Hartree): -403.173132
Internal energy at 298.15 K (Hartree): -403.163907
Enthalpy at 298.15 K (Hartree): -403.162963
Free energy at 298.15 K (Hartree): -403.207476
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1941.6916860651
Atomization energy at 298.15 K (kcal/mol): -1953.678362983
Atomization enthalpy at 298.15 K (kcal/mol): -1964.940267006
Atomization free energy at 298.15 K (kcal/mol): -1806.994369179