Molecule SMILES: CC(C)C1C(C)NC1=O
Rotational constants A, B, C (GHz): 1.9441, 1.54559, 0.94696
Dipole moment mu (Debye): 3.6461
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1307.0391
Zero-point vibrational energy (Hartree): 0.192867
Internal energy at 0 K (Hartree): -404.386676
Internal energy at 298.15 K (Hartree): -404.376506
Enthalpy at 298.15 K (Hartree): -404.375562
Free energy at 298.15 K (Hartree): -404.421759
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2075.3498480471
Atomization energy at 298.15 K (kcal/mol): -2088.5206344481
Atomization enthalpy at 298.15 K (kcal/mol): -2100.968530481
Atomization free energy at 298.15 K (kcal/mol): -1927.7452985401