Molecule SMILES: CC1CC1(CO)OC=N
Rotational constants A, B, C (GHz): 2.50049, 1.14439, 0.91056
Dipole moment mu (Debye): 3.6247
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1353.7969
Zero-point vibrational energy (Hartree): 0.1685
Internal energy at 0 K (Hartree): -440.262046
Internal energy at 298.15 K (Hartree): -440.25183
Enthalpy at 298.15 K (Hartree): -440.250886
Free energy at 298.15 K (Hartree): -440.297427
Heat capacity at 298.15 K (cal/mol K): 36.722
Atomization energy at 0 K (kcal/mol): -1860.8101685281
Atomization energy at 298.15 K (kcal/mol): -1872.174356518
Atomization enthalpy at 298.15 K (kcal/mol): -1883.436260541
Atomization free energy at 298.15 K (kcal/mol): -1726.5075548031