Molecule SMILES: O=C1CC2C3CC(C1)N23
Rotational constants A, B, C (GHz): 3.10359, 1.63379, 1.39569
Dipole moment mu (Debye): 1.6361
Isotropic polarizability alpha (Bohr^3): 74.0
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 964.8103
Zero-point vibrational energy (Hartree): 0.150059
Internal energy at 0 K (Hartree): -401.93686
Internal energy at 298.15 K (Hartree): -401.929903
Enthalpy at 298.15 K (Hartree): -401.928959
Free energy at 298.15 K (Hartree): -401.968293
Heat capacity at 298.15 K (cal/mol K): 28.06
Atomization energy at 0 K (kcal/mol): -1793.7714995311
Atomization energy at 298.15 K (kcal/mol): -1805.4042613731
Atomization enthalpy at 298.15 K (kcal/mol): -1815.480173386
Atomization free energy at 298.15 K (kcal/mol): -1670.6184657181