Molecule SMILES: COCCC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.88179, 0.71594, 0.69848
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1704.3931
Zero-point vibrational energy (Hartree): 0.194272
Internal energy at 0 K (Hartree): -404.256109
Internal energy at 298.15 K (Hartree): -404.246908
Enthalpy at 298.15 K (Hartree): -404.245964
Free energy at 298.15 K (Hartree): -404.291114
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1993.417880444
Atomization energy at 298.15 K (kcal/mol): -2007.1967230661
Atomization enthalpy at 298.15 K (kcal/mol): -2019.644619099
Atomization free energy at 298.15 K (kcal/mol): -1845.7643852351