Molecule SMILES: CC1CC(O)CC(=N)O1
Rotational constants A, B, C (GHz): 1.90349, 1.61092, 0.91769
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1278.2016
Zero-point vibrational energy (Hartree): 0.17133
Internal energy at 0 K (Hartree): -440.312152
Internal energy at 298.15 K (Hartree): -440.303181
Enthalpy at 298.15 K (Hartree): -440.302237
Free energy at 298.15 K (Hartree): -440.345737
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1892.2521344821
Atomization energy at 298.15 K (kcal/mol): -1904.397571177
Atomization enthalpy at 298.15 K (kcal/mol): -1915.6594752
Atomization free energy at 298.15 K (kcal/mol): -1756.822514593