Molecule SMILES: O=C1CC2C3CC2(C3)N1
Rotational constants A, B, C (GHz): 4.08818, 1.36971, 1.24779
Dipole moment mu (Debye): 3.355
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1027.3754
Zero-point vibrational energy (Hartree): 0.150785
Internal energy at 0 K (Hartree): -401.920593
Internal energy at 298.15 K (Hartree): -401.913982
Enthalpy at 298.15 K (Hartree): -401.913038
Free energy at 298.15 K (Hartree): -401.951368
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1783.5638106281
Atomization energy at 298.15 K (kcal/mol): -1795.4136905841
Atomization enthalpy at 298.15 K (kcal/mol): -1805.489602597
Atomization free energy at 298.15 K (kcal/mol): -1659.9978758931