Molecule SMILES: CCC1(O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.34972, 1.51128, 1.30599
Dipole moment mu (Debye): 2.4376
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1074.6616
Zero-point vibrational energy (Hartree): 0.145844
Internal energy at 0 K (Hartree): -439.04992
Internal energy at 298.15 K (Hartree): -439.040906
Enthalpy at 298.15 K (Hartree): -439.039962
Free energy at 298.15 K (Hartree): -439.08355
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1728.041814308
Atomization energy at 298.15 K (kcal/mol): -1738.383162628
Atomization enthalpy at 298.15 K (kcal/mol): -1748.459074641
Atomization free energy at 298.15 K (kcal/mol): -1606.011394096