Molecule SMILES: O=C1CC2CCC2N1
Rotational constants A, B, C (GHz): 4.32022, 1.76148, 1.49823
Dipole moment mu (Debye): 3.7997
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 869.253
Zero-point vibrational energy (Hartree): 0.145161
Internal energy at 0 K (Hartree): -363.904727
Internal energy at 298.15 K (Hartree): -363.898058
Enthalpy at 298.15 K (Hartree): -363.897114
Free energy at 298.15 K (Hartree): -363.935736
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1677.455803782
Atomization energy at 298.15 K (kcal/mol): -1688.380107963
Atomization enthalpy at 298.15 K (kcal/mol): -1697.86365148
Atomization free energy at 298.15 K (kcal/mol): -1563.1638245581