Molecule SMILES: CC1CC(CO)NC1=O
Rotational constants A, B, C (GHz): 3.13667, 1.04839, 0.83787
Dipole moment mu (Debye): 4.5407
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1390.7556
Zero-point vibrational energy (Hartree): 0.171509
Internal energy at 0 K (Hartree): -440.337512
Internal energy at 298.15 K (Hartree): -440.328137
Enthalpy at 298.15 K (Hartree): -440.327193
Free energy at 298.15 K (Hartree): -440.371938
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1908.1657627221
Atomization energy at 298.15 K (kcal/mol): -1920.0576857811
Atomization enthalpy at 298.15 K (kcal/mol): -1931.3195898041
Atomization free energy at 298.15 K (kcal/mol): -1773.2638779021