Molecule SMILES: O=C1CC(CC2CC2)N1
Rotational constants A, B, C (GHz): 5.44184, 0.72373, 0.69743
Dipole moment mu (Debye): 3.9288
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1642.459
Zero-point vibrational energy (Hartree): 0.171091
Internal energy at 0 K (Hartree): -403.161213
Internal energy at 298.15 K (Hartree): -403.152287
Enthalpy at 298.15 K (Hartree): -403.151342
Free energy at 298.15 K (Hartree): -403.195974
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1934.212406294
Atomization energy at 298.15 K (kcal/mol): -1946.386708403
Atomization enthalpy at 298.15 K (kcal/mol): -1957.647984917
Atomization free energy at 298.15 K (kcal/mol): -1799.7767606611