Molecule SMILES: CC1CN1C(=O)NC=O
Rotational constants A, B, C (GHz): 3.75906, 0.99065, 0.85884
Dipole moment mu (Debye): 5.8641
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1344.7719
Zero-point vibrational energy (Hartree): 0.134756
Internal energy at 0 K (Hartree): -455.173681
Internal energy at 298.15 K (Hartree): -455.164444
Enthalpy at 298.15 K (Hartree): -455.1635
Free energy at 298.15 K (Hartree): -455.208566
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1657.098784313
Atomization energy at 298.15 K (kcal/mol): -1666.411017873
Atomization enthalpy at 298.15 K (kcal/mol): -1675.893933881
Atomization free energy at 298.15 K (kcal/mol): -1542.233261863