Molecule SMILES: CCN=C1OC(C)C1C
Rotational constants A, B, C (GHz): 2.94857, 0.93735, 0.82406
Dipole moment mu (Debye): 2.3445
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1545.3443
Zero-point vibrational energy (Hartree): 0.192532
Internal energy at 0 K (Hartree): -404.362264
Internal energy at 298.15 K (Hartree): -404.351887
Enthalpy at 298.15 K (Hartree): -404.350943
Free energy at 298.15 K (Hartree): -404.398597
Heat capacity at 298.15 K (cal/mol K): 37.16
Atomization energy at 0 K (kcal/mol): -2060.031098339
Atomization energy at 298.15 K (kcal/mol): -2073.071990377
Atomization enthalpy at 298.15 K (kcal/mol): -2085.51988641
Atomization free energy at 298.15 K (kcal/mol): -1913.210935082