Molecule SMILES: CC1(O)CC2NC2C1
Rotational constants A, B, C (GHz): 3.62402, 1.72869, 1.71644
Dipole moment mu (Debye): 1.3644
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 874.5749
Zero-point vibrational energy (Hartree): 0.166645
Internal energy at 0 K (Hartree): -365.053298
Internal energy at 298.15 K (Hartree): -365.045811
Enthalpy at 298.15 K (Hartree): -365.044867
Free energy at 298.15 K (Hartree): -365.084329
Heat capacity at 298.15 K (cal/mol K): 30.392
Atomization energy at 0 K (kcal/mol): -1770.342823507
Atomization energy at 298.15 K (kcal/mol): -1782.530930814
Atomization enthalpy at 298.15 K (kcal/mol): -1793.200466341
Atomization free energy at 298.15 K (kcal/mol): -1642.693687709