Molecule SMILES: O=C1C2CC3C1CCN23
Rotational constants A, B, C (GHz): 2.42252, 2.23327, 1.64333
Dipole moment mu (Debye): 2.2539
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 885.0487
Zero-point vibrational energy (Hartree): 0.151479
Internal energy at 0 K (Hartree): -401.946727
Internal energy at 298.15 K (Hartree): -401.94032
Enthalpy at 298.15 K (Hartree): -401.939375
Free energy at 298.15 K (Hartree): -401.97732
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1799.9631308341
Atomization energy at 298.15 K (kcal/mol): -1811.9410226261
Atomization enthalpy at 298.15 K (kcal/mol): -1822.01630713
Atomization free energy at 298.15 K (kcal/mol): -1676.2829894611