Molecule SMILES: OC1CC(O)C2CN2C1
Rotational constants A, B, C (GHz): 2.43336, 1.47915, 1.02919
Dipole moment mu (Debye): 2.897
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1173.5218
Zero-point vibrational energy (Hartree): 0.171845
Internal energy at 0 K (Hartree): -440.252127
Internal energy at 298.15 K (Hartree): -440.243518
Enthalpy at 298.15 K (Hartree): -440.242574
Free energy at 298.15 K (Hartree): -440.285092
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1854.585906757
Atomization energy at 298.15 K (kcal/mol): -1866.95850171
Atomization enthalpy at 298.15 K (kcal/mol): -1878.220405733
Atomization free energy at 298.15 K (kcal/mol): -1718.767231288