Molecule SMILES: CC1OC(=N)CC(C)=C1
Rotational constants A, B, C (GHz): 1.96819, 1.64675, 0.98488
Dipole moment mu (Debye): 3.3084
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1254.7325
Zero-point vibrational energy (Hartree): 0.170548
Internal energy at 0 K (Hartree): -403.182696
Internal energy at 298.15 K (Hartree): -403.173437
Enthalpy at 298.15 K (Hartree): -403.172493
Free energy at 298.15 K (Hartree): -403.21779
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1947.693182141
Atomization energy at 298.15 K (kcal/mol): -1959.658523753
Atomization enthalpy at 298.15 K (kcal/mol): -1970.920427776
Atomization free energy at 298.15 K (kcal/mol): -1813.466497005