Molecule SMILES: OC1CC2C3CC1N23
Rotational constants A, B, C (GHz): 3.92792, 2.18672, 1.81302
Dipole moment mu (Debye): 1.9689
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 768.2656
Zero-point vibrational energy (Hartree): 0.144844
Internal energy at 0 K (Hartree): -363.825201
Internal energy at 298.15 K (Hartree): -363.818811
Enthalpy at 298.15 K (Hartree): -363.817867
Free energy at 298.15 K (Hartree): -363.855463
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1627.552523048
Atomization energy at 298.15 K (kcal/mol): -1638.65190224
Atomization enthalpy at 298.15 K (kcal/mol): -1648.1354457569
Atomization free energy at 298.15 K (kcal/mol): -1512.7917946011