Molecule SMILES: CCN=C1COC(=N)N1
Rotational constants A, B, C (GHz): 4.54797, 0.86397, 0.73608
Dipole moment mu (Debye): 0.9314
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1529.7647
Zero-point vibrational energy (Hartree): 0.148223
Internal energy at 0 K (Hartree): -435.303588
Internal energy at 298.15 K (Hartree): -435.29461
Enthalpy at 298.15 K (Hartree): -435.293666
Free energy at 298.15 K (Hartree): -435.338463
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1726.345657481
Atomization energy at 298.15 K (kcal/mol): -1736.708968616
Atomization enthalpy at 298.15 K (kcal/mol): -1746.784880629
Atomization free energy at 298.15 K (kcal/mol): -1604.736295808