Molecule SMILES: CN1C2C1C1(CO1)C2O
Rotational constants A, B, C (GHz): 2.74547, 1.44077, 1.15328
Dipole moment mu (Debye): 3.4661
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1116.2793
Zero-point vibrational energy (Hartree): 0.146333
Internal energy at 0 K (Hartree): -439.00076
Internal energy at 298.15 K (Hartree): -438.992473
Enthalpy at 298.15 K (Hartree): -438.991529
Free energy at 298.15 K (Hartree): -439.033452
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1697.1934718681
Atomization energy at 298.15 K (kcal/mol): -1707.9910192311
Atomization enthalpy at 298.15 K (kcal/mol): -1718.066931244
Atomization free energy at 298.15 K (kcal/mol): -1574.574448214