Molecule SMILES: OC1CC11C2NC2C1O
Rotational constants A, B, C (GHz): 2.59512, 1.46041, 1.27239
Dipole moment mu (Debye): 2.3108
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1061.8735
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -439.00685
Internal energy at 298.15 K (Hartree): -438.998662
Enthalpy at 298.15 K (Hartree): -438.997718
Free energy at 298.15 K (Hartree): -439.039429
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1701.015001678
Atomization energy at 298.15 K (kcal/mol): -1711.8746724321
Atomization enthalpy at 298.15 K (kcal/mol): -1721.950584445
Atomization free energy at 298.15 K (kcal/mol): -1578.325069507