Molecule SMILES: N#CC1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.66151, 1.55575, 1.34786
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 927.3704
Zero-point vibrational energy (Hartree): 0.115342
Internal energy at 0 K (Hartree): -416.75071
Internal energy at 298.15 K (Hartree): -416.744422
Enthalpy at 298.15 K (Hartree): -416.743478
Free energy at 298.15 K (Hartree): -416.781438
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1528.699147751
Atomization energy at 298.15 K (kcal/mol): -1538.085427373
Atomization enthalpy at 298.15 K (kcal/mol): -1546.382351371
Atomization free energy at 298.15 K (kcal/mol): -1424.852055832