Molecule SMILES: OC1C2C3CC(O)C1N23
Rotational constants A, B, C (GHz): 2.49536, 1.97491, 1.51494
Dipole moment mu (Debye): 2.7903
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 919.8801
Zero-point vibrational energy (Hartree): 0.150059
Internal energy at 0 K (Hartree): -439.044506
Internal energy at 298.15 K (Hartree): -439.03726
Enthalpy at 298.15 K (Hartree): -439.036316
Free energy at 298.15 K (Hartree): -439.075828
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1724.6444805821
Atomization energy at 298.15 K (kcal/mol): -1736.0952648141
Atomization enthalpy at 298.15 K (kcal/mol): -1746.171176827
Atomization free energy at 298.15 K (kcal/mol): -1601.1657695981