Molecule SMILES: N#CC1C2OC3CN1C23
Rotational constants A, B, C (GHz): 3.28415, 1.62431, 1.55032
Dipole moment mu (Debye): 4.3855
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 888.657
Zero-point vibrational energy (Hartree): 0.114431
Internal energy at 0 K (Hartree): -416.736646
Internal energy at 298.15 K (Hartree): -416.730149
Enthalpy at 298.15 K (Hartree): -416.729204
Free energy at 298.15 K (Hartree): -416.767618
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1519.873861175
Atomization energy at 298.15 K (kcal/mol): -1529.128991416
Atomization enthalpy at 298.15 K (kcal/mol): -1537.425287905
Atomization free energy at 298.15 K (kcal/mol): -1416.179881452