Molecule SMILES: CCCC1C(C)N1C=O
Rotational constants A, B, C (GHz): 2.46696, 0.93712, 0.8095
Dipole moment mu (Debye): 3.7693
Isotropic polarizability alpha (Bohr^3): 84.75
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1554.7957
Zero-point vibrational energy (Hartree): 0.192288
Internal energy at 0 K (Hartree): -404.355027
Internal energy at 298.15 K (Hartree): -404.344549
Enthalpy at 298.15 K (Hartree): -404.343605
Free energy at 298.15 K (Hartree): -404.391071
Heat capacity at 298.15 K (cal/mol K): 37.204
Atomization energy at 0 K (kcal/mol): -2055.4898157061
Atomization energy at 298.15 K (kcal/mol): -2068.467329335
Atomization enthalpy at 298.15 K (kcal/mol): -2080.915225368
Atomization free energy at 298.15 K (kcal/mol): -1908.4883023481