Molecule SMILES: NC1C(COC1=O)C#C
Rotational constants A, B, C (GHz): 3.04754, 1.26953, 0.94433
Dipole moment mu (Debye): 2.6521
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1185.9836
Zero-point vibrational energy (Hartree): 0.124417
Internal energy at 0 K (Hartree): -437.885655
Internal energy at 298.15 K (Hartree): -437.87706
Enthalpy at 298.15 K (Hartree): -437.876116
Free energy at 298.15 K (Hartree): -437.919068
Heat capacity at 298.15 K (cal/mol K): 31.617
Atomization energy at 0 K (kcal/mol): -1625.306668337
Atomization energy at 298.15 K (kcal/mol): -1634.13383744
Atomization enthalpy at 298.15 K (kcal/mol): -1643.0237574431
Atomization free energy at 298.15 K (kcal/mol): -1516.511040444