Molecule SMILES: C1OC2C3COCC12N3
Rotational constants A, B, C (GHz): 2.90697, 1.77255, 1.57262
Dipole moment mu (Debye): 2.4065
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 917.1014
Zero-point vibrational energy (Hartree): 0.149586
Internal energy at 0 K (Hartree): -438.931185
Internal energy at 298.15 K (Hartree): -438.924376
Enthalpy at 298.15 K (Hartree): -438.923432
Free energy at 298.15 K (Hartree): -438.962066
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1653.5345331931
Atomization energy at 298.15 K (kcal/mol): -1665.259538858
Atomization enthalpy at 298.15 K (kcal/mol): -1675.335450871
Atomization free energy at 298.15 K (kcal/mol): -1529.77909074