Molecule SMILES: O=C1CN2C1CNC2=O
Rotational constants A, B, C (GHz): 3.00833, 1.57383, 1.20691
Dipole moment mu (Debye): 2.9926
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 993.6307
Zero-point vibrational energy (Hartree): 0.114204
Internal energy at 0 K (Hartree): -453.981896
Internal energy at 298.15 K (Hartree): -453.97442
Enthalpy at 298.15 K (Hartree): -453.973476
Free energy at 298.15 K (Hartree): -454.014755
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1537.0945906621
Atomization energy at 298.15 K (kcal/mol): -1545.734762083
Atomization enthalpy at 298.15 K (kcal/mol): -1554.031686081
Atomization free energy at 298.15 K (kcal/mol): -1434.32869675