Molecule SMILES: CN1C2C3CC1(C)C2O3
Rotational constants A, B, C (GHz): 2.72226, 1.80627, 1.47104
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 982.1936
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -403.0874
Internal energy at 298.15 K (Hartree): -403.079787
Enthalpy at 298.15 K (Hartree): -403.078843
Free energy at 298.15 K (Hartree): -403.118824
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1887.894084477
Atomization energy at 298.15 K (kcal/mol): -1900.8923059031
Atomization enthalpy at 298.15 K (kcal/mol): -1912.154209926
Atomization free energy at 298.15 K (kcal/mol): -1751.3644413111