Molecule SMILES: c1c(=O)ncoc1O
Rotational constants A, B, C (GHz): 4.27914, 1.90801, 1.31961
Dipole moment mu (Debye): 6.0524
Isotropic polarizability alpha (Bohr^3): 55.21
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 820.0286
Zero-point vibrational energy (Hartree): 0.072986
Internal energy at 0 K (Hartree): -434.586118
Internal energy at 298.15 K (Hartree): -434.579865
Enthalpy at 298.15 K (Hartree): -434.578921
Free energy at 298.15 K (Hartree): -434.616675
Heat capacity at 298.15 K (cal/mol K): 23.06
Atomization energy at 0 K (kcal/mol): -1205.2019430171
Atomization energy at 298.15 K (kcal/mol): -1211.05471946
Atomization enthalpy at 298.15 K (kcal/mol): -1216.980286947
Atomization free energy at 298.15 K (kcal/mol): -1130.227167697