Molecule SMILES: CN=C1NC(C)C1O
Rotational constants A, B, C (GHz): 3.39476, 1.54791, 1.24828
Dipole moment mu (Debye): 2.5583
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1034.4681
Zero-point vibrational energy (Hartree): 0.152532
Internal energy at 0 K (Hartree): -381.109581
Internal energy at 298.15 K (Hartree): -381.100448
Enthalpy at 298.15 K (Hartree): -381.099504
Free energy at 298.15 K (Hartree): -381.143507
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1657.05674121
Atomization energy at 298.15 K (kcal/mol): -1667.32278845
Atomization enthalpy at 298.15 K (kcal/mol): -1677.399327972
Atomization free energy at 298.15 K (kcal/mol): -1537.601617934