Molecule SMILES: CC12OC1COC2C#N
Rotational constants A, B, C (GHz): 2.44976, 1.6863, 1.21431
Dipole moment mu (Debye): 5.5858
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1032.7605
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -437.880046
Internal energy at 298.15 K (Hartree): -437.871966
Enthalpy at 298.15 K (Hartree): -437.871022
Free energy at 298.15 K (Hartree): -437.912814
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1621.7869703561
Atomization energy at 298.15 K (kcal/mol): -1630.9373065941
Atomization enthalpy at 298.15 K (kcal/mol): -1639.827226597
Atomization free energy at 298.15 K (kcal/mol): -1512.5865991581