Molecule SMILES: COC1C(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.02785, 1.31617, 1.04432
Dipole moment mu (Debye): 3.8573
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1270.6685
Zero-point vibrational energy (Hartree): 0.168594
Internal energy at 0 K (Hartree): -403.146807
Internal energy at 298.15 K (Hartree): -403.136415
Enthalpy at 298.15 K (Hartree): -403.135471
Free energy at 298.15 K (Hartree): -403.182022
Heat capacity at 298.15 K (cal/mol K): 36.881
Atomization energy at 0 K (kcal/mol): -1925.1725116401
Atomization energy at 298.15 K (kcal/mol): -1936.426885555
Atomization enthalpy at 298.15 K (kcal/mol): -1947.688789578
Atomization free energy at 298.15 K (kcal/mol): -1791.021755093