Molecule SMILES: C1CC1CNC(=O)C=O
Rotational constants A, B, C (GHz): 3.50996, 0.78965, 0.66855
Dipole moment mu (Debye): 2.5268
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1643.0922
Zero-point vibrational energy (Hartree): 0.146731
Internal energy at 0 K (Hartree): -439.108597
Internal energy at 298.15 K (Hartree): -439.099258
Enthalpy at 298.15 K (Hartree): -439.098314
Free energy at 298.15 K (Hartree): -439.144588
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1764.862159901
Atomization energy at 298.15 K (kcal/mol): -1774.9995677961
Atomization enthalpy at 298.15 K (kcal/mol): -1785.075479809
Atomization free energy at 298.15 K (kcal/mol): -1644.313288438