Molecule SMILES: CCC(=NC)OC1CC1
Rotational constants A, B, C (GHz): 2.45079, 1.04492, 0.79715
Dipole moment mu (Debye): 0.8716
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1537.0568
Zero-point vibrational energy (Hartree): 0.191796
Internal energy at 0 K (Hartree): -404.339441
Internal energy at 298.15 K (Hartree): -404.328804
Enthalpy at 298.15 K (Hartree): -404.327859
Free energy at 298.15 K (Hartree): -404.376829
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -2045.7094604321
Atomization energy at 298.15 K (kcal/mol): -2058.58720013
Atomization enthalpy at 298.15 K (kcal/mol): -2071.034468654
Atomization free energy at 298.15 K (kcal/mol): -1899.55131917