Molecule SMILES: OCC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.47955, 1.07688, 0.87691
Dipole moment mu (Debye): 4.2131
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1285.0641
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -455.15969
Internal energy at 298.15 K (Hartree): -455.150967
Enthalpy at 298.15 K (Hartree): -455.150023
Free energy at 298.15 K (Hartree): -455.193695
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1648.3193058941
Atomization energy at 298.15 K (kcal/mol): -1657.95407908
Atomization enthalpy at 298.15 K (kcal/mol): -1667.436995088
Atomization free energy at 298.15 K (kcal/mol): -1532.901575524