Molecule SMILES: CC(C)C1=CCC(=O)N1
Rotational constants A, B, C (GHz): 3.16549, 1.02144, 0.93423
Dipole moment mu (Debye): 3.7747
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1359.2197
Zero-point vibrational energy (Hartree): 0.170385
Internal energy at 0 K (Hartree): -403.210985
Internal energy at 298.15 K (Hartree): -403.201596
Enthalpy at 298.15 K (Hartree): -403.200652
Free energy at 298.15 K (Hartree): -403.245315
Heat capacity at 298.15 K (cal/mol K): 35.048
Atomization energy at 0 K (kcal/mol): -1965.4447842421
Atomization energy at 298.15 K (kcal/mol): -1977.3285496841
Atomization enthalpy at 298.15 K (kcal/mol): -1988.590453707
Atomization free energy at 298.15 K (kcal/mol): -1830.7386822301