Molecule SMILES: O=CNC12CC3OC1C23
Rotational constants A, B, C (GHz): 4.30589, 1.22116, 1.1402
Dipole moment mu (Debye): 2.2986
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1067.9691
Zero-point vibrational energy (Hartree): 0.124561
Internal energy at 0 K (Hartree): -437.832641
Internal energy at 298.15 K (Hartree): -437.825282
Enthalpy at 298.15 K (Hartree): -437.824338
Free energy at 298.15 K (Hartree): -437.86515
Heat capacity at 298.15 K (cal/mol K): 28.073
Atomization energy at 0 K (kcal/mol): -1592.0399062111
Atomization energy at 298.15 K (kcal/mol): -1601.642676438
Atomization enthalpy at 298.15 K (kcal/mol): -1610.532596441
Atomization free energy at 298.15 K (kcal/mol): -1482.677010182