Molecule SMILES: O=C1CC2CC(C2)N1
Rotational constants A, B, C (GHz): 4.05084, 1.9589, 1.67455
Dipole moment mu (Debye): 3.8449
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 813.015
Zero-point vibrational energy (Hartree): 0.145439
Internal energy at 0 K (Hartree): -363.896115
Internal energy at 298.15 K (Hartree): -363.889681
Enthalpy at 298.15 K (Hartree): -363.888737
Free energy at 298.15 K (Hartree): -363.926641
Heat capacity at 298.15 K (cal/mol K): 26.004
Atomization energy at 0 K (kcal/mol): -1672.0516962741
Atomization energy at 298.15 K (kcal/mol): -1683.12346507
Atomization enthalpy at 298.15 K (kcal/mol): -1692.607008587
Atomization free energy at 298.15 K (kcal/mol): -1557.4566302031