Molecule SMILES: CCC1OC(=N)C1(C)O
Rotational constants A, B, C (GHz): 2.44016, 1.24063, 1.02479
Dipole moment mu (Debye): 1.77
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1275.7582
Zero-point vibrational energy (Hartree): 0.168628
Internal energy at 0 K (Hartree): -440.294137
Internal energy at 298.15 K (Hartree): -440.284108
Enthalpy at 298.15 K (Hartree): -440.283164
Free energy at 298.15 K (Hartree): -440.328984
Heat capacity at 298.15 K (cal/mol K): 36.641
Atomization energy at 0 K (kcal/mol): -1880.947559847
Atomization energy at 298.15 K (kcal/mol): -1892.42909202
Atomization enthalpy at 298.15 K (kcal/mol): -1903.690996043
Atomization free energy at 298.15 K (kcal/mol): -1746.309856316