Molecule SMILES: COCC1=NCC(C)O1
Rotational constants A, B, C (GHz): 2.90737, 1.09125, 0.96042
Dipole moment mu (Debye): 1.6331
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1333.0657
Zero-point vibrational energy (Hartree): 0.170271
Internal energy at 0 K (Hartree): -440.295542
Internal energy at 298.15 K (Hartree): -440.285904
Enthalpy at 298.15 K (Hartree): -440.284959
Free energy at 298.15 K (Hartree): -440.332032
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1881.8292099921
Atomization energy at 298.15 K (kcal/mol): -1893.556098184
Atomization enthalpy at 298.15 K (kcal/mol): -1904.817374698
Atomization free energy at 298.15 K (kcal/mol): -1748.2225037481