Molecule SMILES: C1OC2C1C1C3NC3C21
Rotational constants A, B, C (GHz): 3.15169, 1.78351, 1.67875
Dipole moment mu (Debye): 2.7973
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 887.1604
Zero-point vibrational energy (Hartree): 0.150029
Internal energy at 0 K (Hartree): -401.829717
Internal energy at 298.15 K (Hartree): -401.823352
Enthalpy at 298.15 K (Hartree): -401.822408
Free energy at 298.15 K (Hartree): -401.860153
Heat capacity at 298.15 K (cal/mol K): 26.951
Atomization energy at 0 K (kcal/mol): -1726.5383027441
Atomization energy at 298.15 K (kcal/mol): -1738.5425499141
Atomization enthalpy at 298.15 K (kcal/mol): -1748.618461927
Atomization free energy at 298.15 K (kcal/mol): -1602.7596424581