Molecule SMILES: CCOC(=N)C(C)CC
Rotational constants A, B, C (GHz): 2.52857, 0.88174, 0.70338
Dipole moment mu (Debye): 1.2807
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1736.03
Zero-point vibrational energy (Hartree): 0.21551
Internal energy at 0 K (Hartree): -405.574512
Internal energy at 298.15 K (Hartree): -405.563222
Enthalpy at 298.15 K (Hartree): -405.562278
Free energy at 298.15 K (Hartree): -405.611747
Heat capacity at 298.15 K (cal/mol K): 40.382
Atomization energy at 0 K (kcal/mol): -2192.8760086571
Atomization energy at 298.15 K (kcal/mol): -2207.121090466
Atomization enthalpy at 298.15 K (kcal/mol): -2220.754978509
Atomization free energy at 298.15 K (kcal/mol): -2033.250896746