Molecule SMILES: COC1(CC(C)C1)C#N
Rotational constants A, B, C (GHz): 2.55245, 1.19606, 0.97116
Dipole moment mu (Debye): 3.4735
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1308.9529
Zero-point vibrational energy (Hartree): 0.16927
Internal energy at 0 K (Hartree): -403.147957
Internal energy at 298.15 K (Hartree): -403.138262
Enthalpy at 298.15 K (Hartree): -403.137318
Free energy at 298.15 K (Hartree): -403.182528
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -1925.8941469901
Atomization energy at 298.15 K (kcal/mol): -1937.585894678
Atomization enthalpy at 298.15 K (kcal/mol): -1948.847798701
Atomization free energy at 298.15 K (kcal/mol): -1791.339274647