Molecule SMILES: CC1CC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.77064, 1.36306, 0.95517
Dipole moment mu (Debye): 0.9383
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1199.4028
Zero-point vibrational energy (Hartree): 0.148011
Internal energy at 0 K (Hartree): -439.15439
Internal energy at 298.15 K (Hartree): -439.14573
Enthalpy at 298.15 K (Hartree): -439.144786
Free energy at 298.15 K (Hartree): -439.188268
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1793.5976795381
Atomization energy at 298.15 K (kcal/mol): -1804.161166044
Atomization enthalpy at 298.15 K (kcal/mol): -1814.2370780571
Atomization free energy at 298.15 K (kcal/mol): -1671.722881558