Molecule SMILES: CC#CC1COC(=N)N1
Rotational constants A, B, C (GHz): 3.20817, 0.93583, 0.85419
Dipole moment mu (Debye): 3.8326
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1421.1257
Zero-point vibrational energy (Hartree): 0.13672
Internal energy at 0 K (Hartree): -418.003397
Internal energy at 298.15 K (Hartree): -417.994403
Enthalpy at 298.15 K (Hartree): -417.993459
Free energy at 298.15 K (Hartree): -418.038876
Heat capacity at 298.15 K (cal/mol K): 31.724
Atomization energy at 0 K (kcal/mol): -1686.9198945201
Atomization energy at 298.15 K (kcal/mol): -1696.385240276
Atomization enthalpy at 298.15 K (kcal/mol): -1705.868156284
Atomization free energy at 298.15 K (kcal/mol): -1572.6831360881