Molecule SMILES: O=CC12CC3CC(C1)N23
Rotational constants A, B, C (GHz): 3.77791, 1.43394, 1.24389
Dipole moment mu (Debye): 3.2133
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1023.856
Zero-point vibrational energy (Hartree): 0.148799
Internal energy at 0 K (Hartree): -401.903075
Internal energy at 298.15 K (Hartree): -401.895838
Enthalpy at 298.15 K (Hartree): -401.894894
Free energy at 298.15 K (Hartree): -401.934926
Heat capacity at 298.15 K (cal/mol K): 28.424
Atomization energy at 0 K (kcal/mol): -1772.5711079661
Atomization energy at 298.15 K (kcal/mol): -1784.0281672881
Atomization enthalpy at 298.15 K (kcal/mol): -1794.104079301
Atomization free energy at 298.15 K (kcal/mol): -1649.6803729151