Molecule SMILES: COC1(COC1C)C#N
Rotational constants A, B, C (GHz): 2.12693, 1.41382, 1.22858
Dipole moment mu (Debye): 2.5197
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1141.2643
Zero-point vibrational energy (Hartree): 0.145307
Internal energy at 0 K (Hartree): -439.065804
Internal energy at 298.15 K (Hartree): -439.056234
Enthalpy at 298.15 K (Hartree): -439.05529
Free energy at 298.15 K (Hartree): -439.100469
Heat capacity at 298.15 K (cal/mol K): 33.835
Atomization energy at 0 K (kcal/mol): -1738.0091672641
Atomization energy at 298.15 K (kcal/mol): -1748.0016205801
Atomization enthalpy at 298.15 K (kcal/mol): -1758.077532593
Atomization free energy at 298.15 K (kcal/mol): -1616.628218867