Molecule SMILES: OC1CN2C1=NOC2=O
Rotational constants A, B, C (GHz): 3.81074, 1.33455, 1.05079
Dipole moment mu (Debye): 5.9993
Isotropic polarizability alpha (Bohr^3): 60.56
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1053.6875
Zero-point vibrational energy (Hartree): 0.089531
Internal energy at 0 K (Hartree): -489.849757
Internal energy at 298.15 K (Hartree): -489.842397
Enthalpy at 298.15 K (Hartree): -489.841453
Free energy at 298.15 K (Hartree): -489.882393
Heat capacity at 298.15 K (cal/mol K): 26.45
Atomization energy at 0 K (kcal/mol): -1317.842946062
Atomization energy at 298.15 K (kcal/mol): -1324.77817553
Atomization enthalpy at 298.15 K (kcal/mol): -1331.889107518
Atomization free energy at 298.15 K (kcal/mol): -1228.052055743