Molecule SMILES: CC#CCOC=N
Rotational constants A, B, C (GHz): 6.01897, 1.18047, 1.02487
Dipole moment mu (Debye): 3.9101
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1112.7914
Zero-point vibrational energy (Hartree): 0.111412
Internal energy at 0 K (Hartree): -324.543443
Internal energy at 298.15 K (Hartree): -324.535004
Enthalpy at 298.15 K (Hartree): -324.534059
Free energy at 298.15 K (Hartree): -324.578474
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1354.9375130881
Atomization energy at 298.15 K (kcal/mol): -1362.0848405981
Atomization enthalpy at 298.15 K (kcal/mol): -1369.7893961
Atomization free energy at 298.15 K (kcal/mol): -1265.6674552391