Molecule SMILES: CC(C)C1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.23749, 1.40492, 1.15113
Dipole moment mu (Debye): 2.3352
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1212.3944
Zero-point vibrational energy (Hartree): 0.192068
Internal energy at 0 K (Hartree): -404.354413
Internal energy at 298.15 K (Hartree): -404.344262
Enthalpy at 298.15 K (Hartree): -404.343318
Free energy at 298.15 K (Hartree): -404.389068
Heat capacity at 298.15 K (cal/mol K): 38.01
Atomization energy at 0 K (kcal/mol): -2055.1045251801
Atomization energy at 298.15 K (kcal/mol): -2068.2872342521
Atomization enthalpy at 298.15 K (kcal/mol): -2080.735130285
Atomization free energy at 298.15 K (kcal/mol): -1907.2314018211