Molecule SMILES: C1C2C3COC2CN13
Rotational constants A, B, C (GHz): 4.0092, 2.45514, 2.2753
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 691.4085
Zero-point vibrational energy (Hartree): 0.146868
Internal energy at 0 K (Hartree): -363.822734
Internal energy at 298.15 K (Hartree): -363.817428
Enthalpy at 298.15 K (Hartree): -363.816484
Free energy at 298.15 K (Hartree): -363.851787
Heat capacity at 298.15 K (cal/mol K): 22.88
Atomization energy at 0 K (kcal/mol): -1626.0044583451
Atomization energy at 298.15 K (kcal/mol): -1637.7840572931
Atomization enthalpy at 298.15 K (kcal/mol): -1647.26760081
Atomization free energy at 298.15 K (kcal/mol): -1510.485071517