Molecule SMILES: CC1CC(CO1)OC=N
Rotational constants A, B, C (GHz): 4.19069, 0.84572, 0.79266
Dipole moment mu (Debye): 3.0949
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1506.2721
Zero-point vibrational energy (Hartree): 0.170463
Internal energy at 0 K (Hartree): -440.291759
Internal energy at 298.15 K (Hartree): -440.282366
Enthalpy at 298.15 K (Hartree): -440.281422
Free energy at 298.15 K (Hartree): -440.327751
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -1879.4553434451
Atomization energy at 298.15 K (kcal/mol): -1891.3359713421
Atomization enthalpy at 298.15 K (kcal/mol): -1902.5978753651
Atomization free energy at 298.15 K (kcal/mol): -1745.536137719