Molecule SMILES: CC1CC2C(C3CO3)N12
Rotational constants A, B, C (GHz): 2.70848, 1.46981, 1.26314
Dipole moment mu (Debye): 1.4463
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1092.3783
Zero-point vibrational energy (Hartree): 0.171244
Internal energy at 0 K (Hartree): -403.070784
Internal energy at 298.15 K (Hartree): -403.062475
Enthalpy at 298.15 K (Hartree): -403.061531
Free energy at 298.15 K (Hartree): -403.103624
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1877.4673949331
Atomization energy at 298.15 K (kcal/mol): -1890.0288700951
Atomization enthalpy at 298.15 K (kcal/mol): -1901.290774118
Atomization free energy at 298.15 K (kcal/mol): -1741.8263045111