Molecule SMILES: CC1C(OC1=N)C1CO1
Rotational constants A, B, C (GHz): 2.88408, 1.25021, 1.02858
Dipole moment mu (Debye): 3.2955
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1207.3615
Zero-point vibrational energy (Hartree): 0.14693
Internal energy at 0 K (Hartree): -439.063537
Internal energy at 298.15 K (Hartree): -439.054921
Enthalpy at 298.15 K (Hartree): -439.053976
Free energy at 298.15 K (Hartree): -439.097383
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1736.586604361
Atomization energy at 298.15 K (kcal/mol): -1747.177701263
Atomization enthalpy at 298.15 K (kcal/mol): -1757.252985767
Atomization free energy at 298.15 K (kcal/mol): -1614.691726093