Molecule SMILES: CC1COC1C(O)C#N
Rotational constants A, B, C (GHz): 2.68344, 1.2424, 0.9241
Dipole moment mu (Debye): 4.718
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1256.5927
Zero-point vibrational energy (Hartree): 0.146243
Internal energy at 0 K (Hartree): -439.069192
Internal energy at 298.15 K (Hartree): -439.059657
Enthalpy at 298.15 K (Hartree): -439.058713
Free energy at 298.15 K (Hartree): -439.104697
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1740.1351677561
Atomization energy at 298.15 K (kcal/mol): -1750.149583887
Atomization enthalpy at 298.15 K (kcal/mol): -1760.2254959
Atomization free energy at 298.15 K (kcal/mol): -1619.281326919