Molecule SMILES: CCC1OC=NCC1C
Rotational constants A, B, C (GHz): 2.64131, 1.29338, 1.03288
Dipole moment mu (Debye): 2.2633
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1266.4755
Zero-point vibrational energy (Hartree): 0.195029
Internal energy at 0 K (Hartree): -404.375729
Internal energy at 298.15 K (Hartree): -404.366406
Enthalpy at 298.15 K (Hartree): -404.365462
Free energy at 298.15 K (Hartree): -404.409718
Heat capacity at 298.15 K (cal/mol K): 34.99
Atomization energy at 0 K (kcal/mol): -2068.480507024
Atomization energy at 298.15 K (kcal/mol): -2082.182793548
Atomization enthalpy at 298.15 K (kcal/mol): -2094.630689581
Atomization free energy at 298.15 K (kcal/mol): -1920.189462671