Molecule SMILES: O=CNC1CCC2CC12
Rotational constants A, B, C (GHz): 3.69631, 1.01965, 0.91412
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0355
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1322.123
Zero-point vibrational energy (Hartree): 0.173381
Internal energy at 0 K (Hartree): -403.179707
Internal energy at 298.15 K (Hartree): -403.171423
Enthalpy at 298.15 K (Hartree): -403.170479
Free energy at 298.15 K (Hartree): -403.213685
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1945.81755774
Atomization energy at 298.15 K (kcal/mol): -1958.394720627
Atomization enthalpy at 298.15 K (kcal/mol): -1969.65662465
Atomization free energy at 298.15 K (kcal/mol): -1810.89057256