Molecule SMILES: OC1CN2C1CNC2=O
Rotational constants A, B, C (GHz): 2.60342, 1.70367, 1.37666
Dipole moment mu (Debye): 4.2281
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 973.507
Zero-point vibrational energy (Hartree): 0.138475
Internal energy at 0 K (Hartree): -455.163175
Internal energy at 298.15 K (Hartree): -455.155425
Enthalpy at 298.15 K (Hartree): -455.15448
Free energy at 298.15 K (Hartree): -455.195847
Heat capacity at 298.15 K (cal/mol K): 29.303
Atomization energy at 0 K (kcal/mol): -1650.5061747591
Atomization energy at 298.15 K (kcal/mol): -1660.751514202
Atomization enthalpy at 298.15 K (kcal/mol): -1670.233802701
Atomization free energy at 298.15 K (kcal/mol): -1534.251974892