Molecule SMILES: COCC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.50325, 1.23256, 0.91559
Dipole moment mu (Debye): 4.0713
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1319.531
Zero-point vibrational energy (Hartree): 0.170386
Internal energy at 0 K (Hartree): -440.301356
Internal energy at 298.15 K (Hartree): -440.291714
Enthalpy at 298.15 K (Hartree): -440.29077
Free energy at 298.15 K (Hartree): -440.336013
Heat capacity at 298.15 K (cal/mol K): 35.639
Atomization energy at 0 K (kcal/mol): -1885.4775473181
Atomization energy at 298.15 K (kcal/mol): -1897.2019254741
Atomization enthalpy at 298.15 K (kcal/mol): -1908.463829497
Atomization free energy at 298.15 K (kcal/mol): -1750.7206170771