Molecule SMILES: CC12NC1C(O)C21CO1
Rotational constants A, B, C (GHz): 2.1323, 1.92752, 1.22645
Dipole moment mu (Debye): 2.8813
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1047.2022
Zero-point vibrational energy (Hartree): 0.146584
Internal energy at 0 K (Hartree): -439.014952
Internal energy at 298.15 K (Hartree): -439.006527
Enthalpy at 298.15 K (Hartree): -439.005583
Free energy at 298.15 K (Hartree): -439.047686
Heat capacity at 298.15 K (cal/mol K): 32.379
Atomization energy at 0 K (kcal/mol): -1706.099079596
Atomization energy at 298.15 K (kcal/mol): -1716.810030717
Atomization enthalpy at 298.15 K (kcal/mol): -1726.88594273
Atomization free energy at 298.15 K (kcal/mol): -1583.50641132