Molecule SMILES: COC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.23586, 1.50261, 1.08588
Dipole moment mu (Debye): 2.4731
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1127.6091
Zero-point vibrational energy (Hartree): 0.123292
Internal energy at 0 K (Hartree): -437.833455
Internal energy at 298.15 K (Hartree): -437.825028
Enthalpy at 298.15 K (Hartree): -437.824083
Free energy at 298.15 K (Hartree): -437.866901
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1592.5506985371
Atomization energy at 298.15 K (kcal/mol): -1601.483289152
Atomization enthalpy at 298.15 K (kcal/mol): -1610.372581646
Atomization free energy at 298.15 K (kcal/mol): -1483.775778441