Molecule SMILES: CC(C)CC1NC1C=O
Rotational constants A, B, C (GHz): 3.28043, 0.76766, 0.67563
Dipole moment mu (Debye): 3.256
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1719.2867
Zero-point vibrational energy (Hartree): 0.192075
Internal energy at 0 K (Hartree): -404.340259
Internal energy at 298.15 K (Hartree): -404.329914
Enthalpy at 298.15 K (Hartree): -404.32897
Free energy at 298.15 K (Hartree): -404.376483
Heat capacity at 298.15 K (cal/mol K): 37.414
Atomization energy at 0 K (kcal/mol): -2046.222762794
Atomization energy at 298.15 K (kcal/mol): -2059.28373512
Atomization enthalpy at 298.15 K (kcal/mol): -2071.731631153
Atomization free energy at 298.15 K (kcal/mol): -1899.3342010561