Molecule SMILES: OC1C2C3CC(C1O)N23
Rotational constants A, B, C (GHz): 2.66148, 1.85017, 1.5174
Dipole moment mu (Debye): 2.2192
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 922.0973
Zero-point vibrational energy (Hartree): 0.150044
Internal energy at 0 K (Hartree): -439.042655
Internal energy at 298.15 K (Hartree): -439.035436
Enthalpy at 298.15 K (Hartree): -439.034492
Free energy at 298.15 K (Hartree): -439.074012
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1723.4829614231
Atomization energy at 298.15 K (kcal/mol): -1734.9506883981
Atomization enthalpy at 298.15 K (kcal/mol): -1745.026600411
Atomization free energy at 298.15 K (kcal/mol): -1600.026213254