Molecule SMILES: C1N2C=NCC3OCC123
Rotational constants A, B, C (GHz): 2.72263, 2.01765, 1.33336
Dipole moment mu (Debye): 2.4719
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 941.0427
Zero-point vibrational energy (Hartree): 0.138458
Internal energy at 0 K (Hartree): -417.962436
Internal energy at 298.15 K (Hartree): -417.955584
Enthalpy at 298.15 K (Hartree): -417.95464
Free energy at 298.15 K (Hartree): -417.993667
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1661.216498371
Atomization energy at 298.15 K (kcal/mol): -1672.025968405
Atomization enthalpy at 298.15 K (kcal/mol): -1681.508884413
Atomization free energy at 298.15 K (kcal/mol): -1544.314081707