Molecule SMILES: O=CCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.39546, 0.77002, 0.75532
Dipole moment mu (Debye): 1.0548
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1505.7183
Zero-point vibrational energy (Hartree): 0.1462
Internal energy at 0 K (Hartree): -438.999555
Internal energy at 298.15 K (Hartree): -438.991019
Enthalpy at 298.15 K (Hartree): -438.990075
Free energy at 298.15 K (Hartree): -439.034689
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1696.4373235231
Atomization energy at 298.15 K (kcal/mol): -1707.078621145
Atomization enthalpy at 298.15 K (kcal/mol): -1717.154533158
Atomization free energy at 298.15 K (kcal/mol): -1575.350676847