Molecule SMILES: O=CNC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.94005, 1.25681, 1.16468
Dipole moment mu (Debye): 3.6384
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1089.6782
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -401.920828
Internal energy at 298.15 K (Hartree): -401.913238
Enthalpy at 298.15 K (Hartree): -401.912294
Free energy at 298.15 K (Hartree): -401.953921
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1783.711275243
Atomization energy at 298.15 K (kcal/mol): -1794.946823888
Atomization enthalpy at 298.15 K (kcal/mol): -1805.022735901
Atomization free energy at 298.15 K (kcal/mol): -1661.59990637