Molecule SMILES: COC1C2NC1C1NC21
Rotational constants A, B, C (GHz): 3.49748, 1.33018, 1.21923
Dipole moment mu (Debye): 2.6943
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1092.1705
Zero-point vibrational energy (Hartree): 0.16134
Internal energy at 0 K (Hartree): -419.109984
Internal energy at 298.15 K (Hartree): -419.102501
Enthalpy at 298.15 K (Hartree): -419.101557
Free energy at 298.15 K (Hartree): -419.142038
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1753.461576389
Atomization energy at 298.15 K (kcal/mol): -1765.652193732
Atomization enthalpy at 298.15 K (kcal/mol): -1776.32110175
Atomization free energy at 298.15 K (kcal/mol): -1623.70463786