Molecule SMILES: CC(=N)OC1CC1(C)O
Rotational constants A, B, C (GHz): 3.46353, 0.92883, 0.81835
Dipole moment mu (Debye): 2.0363
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1466.6338
Zero-point vibrational energy (Hartree): 0.167475
Internal energy at 0 K (Hartree): -440.27885
Internal energy at 298.15 K (Hartree): -440.268531
Enthalpy at 298.15 K (Hartree): -440.267586
Free energy at 298.15 K (Hartree): -440.314665
Heat capacity at 298.15 K (cal/mol K): 37.471
Atomization energy at 0 K (kcal/mol): -1871.354829764
Atomization energy at 298.15 K (kcal/mol): -1882.654384327
Atomization enthalpy at 298.15 K (kcal/mol): -1893.915660841
Atomization free energy at 298.15 K (kcal/mol): -1737.324554945