Molecule SMILES: CCCC1NCC1=O
Rotational constants A, B, C (GHz): 4.305, 1.06518, 0.90624
Dipole moment mu (Debye): 2.5443
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1305.4731
Zero-point vibrational energy (Hartree): 0.164604
Internal energy at 0 K (Hartree): -365.062221
Internal energy at 298.15 K (Hartree): -365.053472
Enthalpy at 298.15 K (Hartree): -365.052527
Free energy at 298.15 K (Hartree): -365.096209
Heat capacity at 298.15 K (cal/mol K): 31.37
Atomization energy at 0 K (kcal/mol): -1775.942086314
Atomization energy at 298.15 K (kcal/mol): -1787.338277263
Atomization enthalpy at 298.15 K (kcal/mol): -1798.007185281
Atomization free energy at 298.15 K (kcal/mol): -1650.148494629