Molecule SMILES: CC1(C)NC(=O)C11CO1
Rotational constants A, B, C (GHz): 2.1259, 1.67283, 1.2757
Dipole moment mu (Debye): 4.3438
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1074.1107
Zero-point vibrational energy (Hartree): 0.145247
Internal energy at 0 K (Hartree): -439.088941
Internal energy at 298.15 K (Hartree): -439.079768
Enthalpy at 298.15 K (Hartree): -439.078824
Free energy at 298.15 K (Hartree): -439.122623
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1752.527842997
Atomization energy at 298.15 K (kcal/mol): -1762.769417386
Atomization enthalpy at 298.15 K (kcal/mol): -1772.845329399
Atomization free energy at 298.15 K (kcal/mol): -1630.530053253