Molecule SMILES: O=CC12CC1N1CCC21
Rotational constants A, B, C (GHz): 3.40653, 1.3713, 1.18075
Dipole moment mu (Debye): 3.3411
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1075.2659
Zero-point vibrational energy (Hartree): 0.148286
Internal energy at 0 K (Hartree): -401.887932
Internal energy at 298.15 K (Hartree): -401.880506
Enthalpy at 298.15 K (Hartree): -401.879562
Free energy at 298.15 K (Hartree): -401.919829
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1763.068739179
Atomization energy at 298.15 K (kcal/mol): -1774.4071993001
Atomization enthalpy at 298.15 K (kcal/mol): -1784.483111313
Atomization free energy at 298.15 K (kcal/mol): -1640.206869542