Molecule SMILES: OC1COC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.86039, 1.60582, 1.21809
Dipole moment mu (Debye): 2.7497
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1020.1346
Zero-point vibrational energy (Hartree): 0.138559
Internal energy at 0 K (Hartree): -455.126373
Internal energy at 298.15 K (Hartree): -455.118892
Enthalpy at 298.15 K (Hartree): -455.117948
Free energy at 298.15 K (Hartree): -455.158478
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1627.412588541
Atomization energy at 298.15 K (kcal/mol): -1637.826727905
Atomization enthalpy at 298.15 K (kcal/mol): -1647.309643913
Atomization free energy at 298.15 K (kcal/mol): -1510.802591071