Molecule SMILES: O=CNC1CCN2CC12
Rotational constants A, B, C (GHz): 3.86478, 1.01777, 0.92168
Dipole moment mu (Debye): 3.5349
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1294.6014
Zero-point vibrational energy (Hartree): 0.161709
Internal energy at 0 K (Hartree): -419.213919
Internal energy at 298.15 K (Hartree): -419.205792
Enthalpy at 298.15 K (Hartree): -419.204848
Free energy at 298.15 K (Hartree): -419.247563
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1818.681724304
Atomization energy at 298.15 K (kcal/mol): -1830.468225851
Atomization enthalpy at 298.15 K (kcal/mol): -1841.137133869
Atomization free energy at 298.15 K (kcal/mol): -1689.9225250851