Molecule SMILES: C1C2OC3CN1C1C2C31
Rotational constants A, B, C (GHz): 2.47409, 2.43106, 2.41751
Dipole moment mu (Debye): 1.1554
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 768.9064
Zero-point vibrational energy (Hartree): 0.153418
Internal energy at 0 K (Hartree): -401.939451
Internal energy at 298.15 K (Hartree): -401.934175
Enthalpy at 298.15 K (Hartree): -401.93323
Free energy at 298.15 K (Hartree): -401.9687
Heat capacity at 298.15 K (cal/mol K): 24.193
Atomization energy at 0 K (kcal/mol): -1795.3973753501
Atomization energy at 298.15 K (kcal/mol): -1808.084979821
Atomization enthalpy at 298.15 K (kcal/mol): -1818.160264325
Atomization free energy at 298.15 K (kcal/mol): -1670.873861881