Molecule SMILES: O=C1CC2CC3(CC3)N12
Rotational constants A, B, C (GHz): 2.86737, 1.65092, 1.22308
Dipole moment mu (Debye): 3.4407
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1038.4599
Zero-point vibrational energy (Hartree): 0.148019
Internal energy at 0 K (Hartree): -401.924016
Internal energy at 298.15 K (Hartree): -401.916472
Enthalpy at 298.15 K (Hartree): -401.915528
Free energy at 298.15 K (Hartree): -401.956078
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1785.7117739351
Atomization energy at 298.15 K (kcal/mol): -1796.976187994
Atomization enthalpy at 298.15 K (kcal/mol): -1807.052100007
Atomization free energy at 298.15 K (kcal/mol): -1662.953443283