Molecule SMILES: CCCC1(CO)NC1C
Rotational constants A, B, C (GHz): 1.8044, 1.19869, 0.81903
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1533.8642
Zero-point vibrational energy (Hartree): 0.215928
Internal energy at 0 K (Hartree): -405.528375
Internal energy at 298.15 K (Hartree): -405.517347
Enthalpy at 298.15 K (Hartree): -405.516403
Free energy at 298.15 K (Hartree): -405.564684
Heat capacity at 298.15 K (cal/mol K): 40.221
Atomization energy at 0 K (kcal/mol): -2163.924625924
Atomization energy at 298.15 K (kcal/mol): -2178.334115091
Atomization enthalpy at 298.15 K (kcal/mol): -2191.9680031341
Atomization free energy at 298.15 K (kcal/mol): -2003.7184406791