Molecule SMILES: C1C2C3COCC1N23
Rotational constants A, B, C (GHz): 3.4395, 2.61493, 2.02348
Dipole moment mu (Debye): 0.632
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 727.4885
Zero-point vibrational energy (Hartree): 0.145787
Internal energy at 0 K (Hartree): -363.817779
Internal energy at 298.15 K (Hartree): -363.811874
Enthalpy at 298.15 K (Hartree): -363.81093
Free energy at 298.15 K (Hartree): -363.847441
Heat capacity at 298.15 K (cal/mol K): 24.264
Atomization energy at 0 K (kcal/mol): -1622.89515125
Atomization energy at 298.15 K (kcal/mol): -1634.298872307
Atomization enthalpy at 298.15 K (kcal/mol): -1643.782415824
Atomization free energy at 298.15 K (kcal/mol): -1507.757917403