Molecule SMILES: CCC1N2CC1(CO)C2
Rotational constants A, B, C (GHz): 1.91029, 1.65868, 1.086
Dipole moment mu (Debye): 2.9676
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1218.5861
Zero-point vibrational energy (Hartree): 0.194476
Internal energy at 0 K (Hartree): -404.26515
Internal energy at 298.15 K (Hartree): -404.255913
Enthalpy at 298.15 K (Hartree): -404.254968
Free energy at 298.15 K (Hartree): -404.29914
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1999.091189313
Atomization energy at 298.15 K (kcal/mol): -2012.8474416111
Atomization enthalpy at 298.15 K (kcal/mol): -2025.294710135
Atomization free energy at 298.15 K (kcal/mol): -1850.8007724691