Molecule SMILES: CC(=NCC1CC1)OC
Rotational constants A, B, C (GHz): 3.17843, 0.80862, 0.68081
Dipole moment mu (Debye): 0.7403
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1713.1321
Zero-point vibrational energy (Hartree): 0.19238
Internal energy at 0 K (Hartree): -404.340391
Internal energy at 298.15 K (Hartree): -404.329853
Enthalpy at 298.15 K (Hartree): -404.328908
Free energy at 298.15 K (Hartree): -404.37776
Heat capacity at 298.15 K (cal/mol K): 37.212
Atomization energy at 0 K (kcal/mol): -2046.305593982
Atomization energy at 298.15 K (kcal/mol): -2059.245457071
Atomization enthalpy at 298.15 K (kcal/mol): -2071.692725595
Atomization free energy at 298.15 K (kcal/mol): -1900.135530049