Molecule SMILES: CC1(C)COC1(C)C#N
Rotational constants A, B, C (GHz): 2.16935, 1.50775, 1.33602
Dipole moment mu (Debye): 4.2513
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1108.9408
Zero-point vibrational energy (Hartree): 0.168416
Internal energy at 0 K (Hartree): -403.154709
Internal energy at 298.15 K (Hartree): -403.144893
Enthalpy at 298.15 K (Hartree): -403.143949
Free energy at 298.15 K (Hartree): -403.188916
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -1930.1310877581
Atomization energy at 298.15 K (kcal/mol): -1941.7469068571
Atomization enthalpy at 298.15 K (kcal/mol): -1953.00881088
Atomization free energy at 298.15 K (kcal/mol): -1795.347802139