Molecule SMILES: N#CC1C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.99658, 1.64568, 1.31929
Dipole moment mu (Debye): 6.3356
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 951.9762
Zero-point vibrational energy (Hartree): 0.114464
Internal energy at 0 K (Hartree): -416.767633
Internal energy at 298.15 K (Hartree): -416.7608
Enthalpy at 298.15 K (Hartree): -416.759855
Free energy at 298.15 K (Hartree): -416.799049
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1539.318482558
Atomization energy at 298.15 K (kcal/mol): -1548.3627697751
Atomization enthalpy at 298.15 K (kcal/mol): -1556.659066264
Atomization free energy at 298.15 K (kcal/mol): -1435.903116831