Molecule SMILES: OC1CC2NC(=O)C2C1
Rotational constants A, B, C (GHz): 2.57632, 1.60842, 1.43691
Dipole moment mu (Debye): 4.9732
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 988.276
Zero-point vibrational energy (Hartree): 0.149352
Internal energy at 0 K (Hartree): -439.119531
Internal energy at 298.15 K (Hartree): -439.111701
Enthalpy at 298.15 K (Hartree): -439.110757
Free energy at 298.15 K (Hartree): -439.151747
Heat capacity at 298.15 K (cal/mol K): 30.564
Atomization energy at 0 K (kcal/mol): -1771.723343307
Atomization energy at 298.15 K (kcal/mol): -1782.8076622831
Atomization enthalpy at 298.15 K (kcal/mol): -1792.883574296
Atomization free energy at 298.15 K (kcal/mol): -1648.8056253691