Molecule SMILES: O=C1CCCC1N1CC1
Rotational constants A, B, C (GHz): 2.93795, 1.32347, 0.96588
Dipole moment mu (Debye): 2.7091
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1240.7856
Zero-point vibrational energy (Hartree): 0.171429
Internal energy at 0 K (Hartree): -403.148809
Internal energy at 298.15 K (Hartree): -403.140408
Enthalpy at 298.15 K (Hartree): -403.139464
Free energy at 298.15 K (Hartree): -403.182405
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1926.4287846581
Atomization energy at 298.15 K (kcal/mol): -1938.932528992
Atomization enthalpy at 298.15 K (kcal/mol): -1950.194433015
Atomization free energy at 298.15 K (kcal/mol): -1791.2620910401