Molecule SMILES: COCC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.85266, 1.21074, 1.03577
Dipole moment mu (Debye): 1.4872
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1127.53
Zero-point vibrational energy (Hartree): 0.141438
Internal energy at 0 K (Hartree): -400.985177
Internal energy at 298.15 K (Hartree): -400.976907
Enthalpy at 298.15 K (Hartree): -400.975963
Free energy at 298.15 K (Hartree): -401.018726
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1591.2630500691
Atomization energy at 298.15 K (kcal/mol): -1601.1820848321
Atomization enthalpy at 298.15 K (kcal/mol): -1610.665628349
Atomization free energy at 298.15 K (kcal/mol): -1478.3089200331