Molecule SMILES: CC12NC1COC2CO
Rotational constants A, B, C (GHz): 2.49678, 1.43489, 1.08419
Dipole moment mu (Debye): 3.8511
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1172.7592
Zero-point vibrational energy (Hartree): 0.17149
Internal energy at 0 K (Hartree): -440.262584
Internal energy at 298.15 K (Hartree): -440.253806
Enthalpy at 298.15 K (Hartree): -440.252862
Free energy at 298.15 K (Hartree): -440.29591
Heat capacity at 298.15 K (cal/mol K): 33.443
Atomization energy at 0 K (kcal/mol): -1861.14776837
Atomization energy at 298.15 K (kcal/mol): -1873.414314302
Atomization enthalpy at 298.15 K (kcal/mol): -1884.676218325
Atomization free energy at 298.15 K (kcal/mol): -1725.55562365