Molecule SMILES: O=C1CC=CCN2CC12
Rotational constants A, B, C (GHz): 2.28264, 1.97268, 1.28984
Dipole moment mu (Debye): 1.5275
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1007.3418
Zero-point vibrational energy (Hartree): 0.148939
Internal energy at 0 K (Hartree): -401.933924
Internal energy at 298.15 K (Hartree): -401.926294
Enthalpy at 298.15 K (Hartree): -401.92535
Free energy at 298.15 K (Hartree): -401.966126
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1791.9291331071
Atomization energy at 298.15 K (kcal/mol): -1803.139581392
Atomization enthalpy at 298.15 K (kcal/mol): -1813.215493405
Atomization free energy at 298.15 K (kcal/mol): -1669.258653715