Molecule SMILES: N=C1NC23CCC12OC3
Rotational constants A, B, C (GHz): 2.65977, 1.75812, 1.60063
Dipole moment mu (Debye): 4.2982
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 927.6951
Zero-point vibrational energy (Hartree): 0.136642
Internal energy at 0 K (Hartree): -417.923284
Internal energy at 298.15 K (Hartree): -417.915816
Enthalpy at 298.15 K (Hartree): -417.914872
Free energy at 298.15 K (Hartree): -417.955099
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -1636.648266003
Atomization energy at 298.15 K (kcal/mol): -1647.071190493
Atomization enthalpy at 298.15 K (kcal/mol): -1656.554106501
Atomization free energy at 298.15 K (kcal/mol): -1520.112314595