Molecule SMILES: O=C1CCC2CC2N1
Rotational constants A, B, C (GHz): 3.94447, 1.87243, 1.415
Dipole moment mu (Debye): 3.7728
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 881.8382
Zero-point vibrational energy (Hartree): 0.145309
Internal energy at 0 K (Hartree): -363.898593
Internal energy at 298.15 K (Hartree): -363.891842
Enthalpy at 298.15 K (Hartree): -363.890897
Free energy at 298.15 K (Hartree): -363.929522
Heat capacity at 298.15 K (cal/mol K): 26.691
Atomization energy at 0 K (kcal/mol): -1673.6066635761
Atomization energy at 298.15 K (kcal/mol): -1684.479512019
Atomization enthalpy at 298.15 K (kcal/mol): -1693.962428027
Atomization free energy at 298.15 K (kcal/mol): -1559.2644836321