Molecule SMILES: CCCC1(C)NC1C=O
Rotational constants A, B, C (GHz): 2.42546, 0.90698, 0.75488
Dipole moment mu (Debye): 3.39
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1607.0266
Zero-point vibrational energy (Hartree): 0.191896
Internal energy at 0 K (Hartree): -404.344441
Internal energy at 298.15 K (Hartree): -404.333968
Enthalpy at 298.15 K (Hartree): -404.333024
Free energy at 298.15 K (Hartree): -404.38056
Heat capacity at 298.15 K (cal/mol K): 37.797
Atomization energy at 0 K (kcal/mol): -2048.8470054321
Atomization energy at 298.15 K (kcal/mol): -2061.8276566061
Atomization enthalpy at 298.15 K (kcal/mol): -2074.275552639
Atomization free energy at 298.15 K (kcal/mol): -1901.8925552491