Molecule SMILES: O=C1CCC2C3CC1N23
Rotational constants A, B, C (GHz): 2.85935, 1.80586, 1.35209
Dipole moment mu (Debye): 3.0078
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 964.2796
Zero-point vibrational energy (Hartree): 0.150439
Internal energy at 0 K (Hartree): -401.933366
Internal energy at 298.15 K (Hartree): -401.926457
Enthalpy at 298.15 K (Hartree): -401.925513
Free energy at 298.15 K (Hartree): -401.964641
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1791.578983085
Atomization energy at 298.15 K (kcal/mol): -1803.2418653591
Atomization enthalpy at 298.15 K (kcal/mol): -1813.317777372
Atomization free energy at 298.15 K (kcal/mol): -1668.32680285