Molecule SMILES: O=C1NCC23CC12CC3
Rotational constants A, B, C (GHz): 2.74937, 1.77192, 1.40706
Dipole moment mu (Debye): 3.7491
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 968.3325
Zero-point vibrational energy (Hartree): 0.150517
Internal energy at 0 K (Hartree): -401.952186
Internal energy at 298.15 K (Hartree): -401.944955
Enthalpy at 298.15 K (Hartree): -401.944011
Free energy at 298.15 K (Hartree): -401.983637
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1803.388702465
Atomization energy at 298.15 K (kcal/mol): -1814.8495268411
Atomization enthalpy at 298.15 K (kcal/mol): -1824.925438854
Atomization free energy at 298.15 K (kcal/mol): -1680.246963814