Molecule SMILES: CC1CC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 1.95356, 1.75272, 0.95221
Dipole moment mu (Debye): 4.0228
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1189.7023
Zero-point vibrational energy (Hartree): 0.138086
Internal energy at 0 K (Hartree): -455.245259
Internal energy at 298.15 K (Hartree): -455.237083
Enthalpy at 298.15 K (Hartree): -455.236139
Free energy at 298.15 K (Hartree): -455.278131
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1702.014623515
Atomization energy at 298.15 K (kcal/mol): -1711.992644124
Atomization enthalpy at 298.15 K (kcal/mol): -1721.475560132
Atomization free energy at 298.15 K (kcal/mol): -1585.885925448