Molecule SMILES: O=CNC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.89529, 0.93323, 0.89613
Dipole moment mu (Debye): 3.7828
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1308.9561
Zero-point vibrational energy (Hartree): 0.148872
Internal energy at 0 K (Hartree): -401.89537
Internal energy at 298.15 K (Hartree): -401.887843
Enthalpy at 298.15 K (Hartree): -401.886899
Free energy at 298.15 K (Hartree): -401.92841
Heat capacity at 298.15 K (cal/mol K): 28.832
Atomization energy at 0 K (kcal/mol): -1767.736151121
Atomization energy at 298.15 K (kcal/mol): -1779.011232833
Atomization enthalpy at 298.15 K (kcal/mol): -1789.087144846
Atomization free energy at 298.15 K (kcal/mol): -1645.591524271