Molecule SMILES: CC1CC2(CNC2=O)O1
Rotational constants A, B, C (GHz): 2.98597, 1.37434, 1.11281
Dipole moment mu (Debye): 3.5017
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1131.0912
Zero-point vibrational energy (Hartree): 0.147348
Internal energy at 0 K (Hartree): -439.093027
Internal energy at 298.15 K (Hartree): -439.084475
Enthalpy at 298.15 K (Hartree): -439.08353
Free energy at 298.15 K (Hartree): -439.126674
Heat capacity at 298.15 K (cal/mol K): 31.645
Atomization energy at 0 K (kcal/mol): -1755.0918447711
Atomization energy at 298.15 K (kcal/mol): -1765.7231022491
Atomization enthalpy at 298.15 K (kcal/mol): -1775.798386753
Atomization free energy at 298.15 K (kcal/mol): -1633.072092212