Molecule SMILES: OC1C2NC2CC11CO1
Rotational constants A, B, C (GHz): 2.63816, 1.72002, 1.26763
Dipole moment mu (Debye): 3.377
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1010.0091
Zero-point vibrational energy (Hartree): 0.149122
Internal energy at 0 K (Hartree): -439.043508
Internal energy at 298.15 K (Hartree): -439.035969
Enthalpy at 298.15 K (Hartree): -439.035025
Free energy at 298.15 K (Hartree): -439.075566
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1724.0182266
Atomization energy at 298.15 K (kcal/mol): -1735.285150695
Atomization enthalpy at 298.15 K (kcal/mol): -1745.361062708
Atomization free energy at 298.15 K (kcal/mol): -1601.00136224