Molecule SMILES: CC12COC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.47638, 1.4545, 1.20669
Dipole moment mu (Debye): 3.4533
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1101.613
Zero-point vibrational energy (Hartree): 0.145998
Internal energy at 0 K (Hartree): -401.934339
Internal energy at 298.15 K (Hartree): -401.925351
Enthalpy at 298.15 K (Hartree): -401.924407
Free energy at 298.15 K (Hartree): -401.96767
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1792.1895493421
Atomization energy at 298.15 K (kcal/mol): -1802.547840405
Atomization enthalpy at 298.15 K (kcal/mol): -1812.623752418
Atomization free energy at 298.15 K (kcal/mol): -1670.227527611