Molecule SMILES: CCCC1C(C)NC1=O
Rotational constants A, B, C (GHz): 2.33683, 1.07136, 0.80021
Dipole moment mu (Debye): 3.5893
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1512.7314
Zero-point vibrational energy (Hartree): 0.19321
Internal energy at 0 K (Hartree): -404.386948
Internal energy at 298.15 K (Hartree): -404.376697
Enthalpy at 298.15 K (Hartree): -404.375753
Free energy at 298.15 K (Hartree): -404.422792
Heat capacity at 298.15 K (cal/mol K): 37.064
Atomization energy at 0 K (kcal/mol): -2075.5205304951
Atomization energy at 298.15 K (kcal/mol): -2088.6404886671
Atomization enthalpy at 298.15 K (kcal/mol): -2101.0883847
Atomization free energy at 298.15 K (kcal/mol): -1928.3935153371