Molecule SMILES: CC1=NC2COC(C2)O1
Rotational constants A, B, C (GHz): 3.15332, 1.60731, 1.42582
Dipole moment mu (Debye): 1.3153
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 981.251
Zero-point vibrational energy (Hartree): 0.15027
Internal energy at 0 K (Hartree): -439.119682
Internal energy at 298.15 K (Hartree): -439.11246
Enthalpy at 298.15 K (Hartree): -439.111516
Free energy at 298.15 K (Hartree): -439.15123
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1771.8180971661
Atomization energy at 298.15 K (kcal/mol): -1783.283941614
Atomization enthalpy at 298.15 K (kcal/mol): -1793.359853627
Atomization free energy at 298.15 K (kcal/mol): -1648.481203216