Molecule SMILES: O=C1CCC1N1CC1
Rotational constants A, B, C (GHz): 3.6121, 1.78756, 1.39769
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 917.3361
Zero-point vibrational energy (Hartree): 0.141848
Internal energy at 0 K (Hartree): -363.832485
Internal energy at 298.15 K (Hartree): -363.824944
Enthalpy at 298.15 K (Hartree): -363.824
Free energy at 298.15 K (Hartree): -363.864695
Heat capacity at 298.15 K (cal/mol K): 28.009
Atomization energy at 0 K (kcal/mol): -1632.1232986041
Atomization energy at 298.15 K (kcal/mol): -1642.5004149371
Atomization enthalpy at 298.15 K (kcal/mol): -1651.983958454
Atomization free energy at 298.15 K (kcal/mol): -1518.5849576891