Molecule SMILES: CCC1(CC1O)OC=N
Rotational constants A, B, C (GHz): 1.98345, 1.26163, 0.94721
Dipole moment mu (Debye): 3.397
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1335.1221
Zero-point vibrational energy (Hartree): 0.168246
Internal energy at 0 K (Hartree): -440.263496
Internal energy at 298.15 K (Hartree): -440.253396
Enthalpy at 298.15 K (Hartree): -440.252452
Free energy at 298.15 K (Hartree): -440.298772
Heat capacity at 298.15 K (cal/mol K): 36.698
Atomization energy at 0 K (kcal/mol): -1861.720056578
Atomization energy at 298.15 K (kcal/mol): -1873.1570356121
Atomization enthalpy at 298.15 K (kcal/mol): -1884.4189396351
Atomization free energy at 298.15 K (kcal/mol): -1727.351554408