Molecule SMILES: CN1CCCCOC1=O
Rotational constants A, B, C (GHz): 2.4583, 1.5986, 1.05969
Dipole moment mu (Debye): 4.5045
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1162.2325
Zero-point vibrational energy (Hartree): 0.172624
Internal energy at 0 K (Hartree): -440.331205
Internal energy at 298.15 K (Hartree): -440.3224
Enthalpy at 298.15 K (Hartree): -440.321455
Free energy at 298.15 K (Hartree): -440.365143
Heat capacity at 298.15 K (cal/mol K): 32.546
Atomization energy at 0 K (kcal/mol): -1904.2080634591
Atomization energy at 298.15 K (kcal/mol): -1916.4576666481
Atomization enthalpy at 298.15 K (kcal/mol): -1927.718943162
Atomization free energy at 298.15 K (kcal/mol): -1768.999954247