Molecule SMILES: CCCC1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.71248, 0.95105, 0.91941
Dipole moment mu (Debye): 2.4753
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1456.0207
Zero-point vibrational energy (Hartree): 0.192215
Internal energy at 0 K (Hartree): -404.354031
Internal energy at 298.15 K (Hartree): -404.343733
Enthalpy at 298.15 K (Hartree): -404.342788
Free energy at 298.15 K (Hartree): -404.389666
Heat capacity at 298.15 K (cal/mol K): 37.473
Atomization energy at 0 K (kcal/mol): -2054.8648167421
Atomization energy at 298.15 K (kcal/mol): -2067.955281991
Atomization enthalpy at 298.15 K (kcal/mol): -2080.402550515
Atomization free energy at 298.15 K (kcal/mol): -1907.606652203