Molecule SMILES: C1C2C3CC(CO3)CN12
Rotational constants A, B, C (GHz): 2.63558, 1.93463, 1.68379
Dipole moment mu (Debye): 1.333
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 916.1343
Zero-point vibrational energy (Hartree): 0.175297
Internal energy at 0 K (Hartree): -403.129959
Internal energy at 298.15 K (Hartree): -403.123262
Enthalpy at 298.15 K (Hartree): -403.122317
Free energy at 298.15 K (Hartree): -403.160688
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1914.6002400081
Atomization energy at 298.15 K (kcal/mol): -1928.1732596781
Atomization enthalpy at 298.15 K (kcal/mol): -1939.434536192
Atomization free energy at 298.15 K (kcal/mol): -1777.6344780871