Molecule SMILES: C1C2CC3CC(CO3)N12
Rotational constants A, B, C (GHz): 2.58121, 1.99564, 1.70486
Dipole moment mu (Debye): 0.7411
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 909.2923
Zero-point vibrational energy (Hartree): 0.175525
Internal energy at 0 K (Hartree): -403.130737
Internal energy at 298.15 K (Hartree): -403.124145
Enthalpy at 298.15 K (Hartree): -403.123201
Free energy at 298.15 K (Hartree): -403.161292
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1915.0884420101
Atomization energy at 298.15 K (kcal/mol): -1928.7273501251
Atomization enthalpy at 298.15 K (kcal/mol): -1939.989254148
Atomization free energy at 298.15 K (kcal/mol): -1778.0134935231