Molecule SMILES: OC12CC=CC1N1CC21
Rotational constants A, B, C (GHz): 2.33164, 2.10562, 1.54
Dipole moment mu (Debye): 0.837
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 923.3609
Zero-point vibrational energy (Hartree): 0.148961
Internal energy at 0 K (Hartree): -401.903273
Internal energy at 298.15 K (Hartree): -401.896154
Enthalpy at 298.15 K (Hartree): -401.89521
Free energy at 298.15 K (Hartree): -401.934277
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1772.6953547481
Atomization energy at 298.15 K (kcal/mol): -1784.2264601321
Atomization enthalpy at 298.15 K (kcal/mol): -1794.302372145
Atomization free energy at 298.15 K (kcal/mol): -1649.273119574