Molecule SMILES: C1C2NC22COC3C1C23
Rotational constants A, B, C (GHz): 2.67019, 2.2302, 1.63408
Dipole moment mu (Debye): 1.8788
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 867.0729
Zero-point vibrational energy (Hartree): 0.151396
Internal energy at 0 K (Hartree): -401.890724
Internal energy at 298.15 K (Hartree): -401.88448
Enthalpy at 298.15 K (Hartree): -401.883536
Free energy at 298.15 K (Hartree): -401.920946
Heat capacity at 298.15 K (cal/mol K): 26.73
Atomization energy at 0 K (kcal/mol): -1764.820744307
Atomization energy at 298.15 K (kcal/mol): -1776.900920066
Atomization enthalpy at 298.15 K (kcal/mol): -1786.976832079
Atomization free energy at 298.15 K (kcal/mol): -1640.907797095