Molecule SMILES: CC12COC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.00047, 1.25454, 1.0633
Dipole moment mu (Debye): 4.2651
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1167.2591
Zero-point vibrational energy (Hartree): 0.147709
Internal energy at 0 K (Hartree): -401.93381
Internal energy at 298.15 K (Hartree): -401.925524
Enthalpy at 298.15 K (Hartree): -401.92458
Free energy at 298.15 K (Hartree): -401.967011
Heat capacity at 298.15 K (cal/mol K): 31.089
Atomization energy at 0 K (kcal/mol): -1791.8575970811
Atomization energy at 298.15 K (kcal/mol): -1802.656399462
Atomization enthalpy at 298.15 K (kcal/mol): -1812.732311475
Atomization free energy at 298.15 K (kcal/mol): -1669.81399918