Molecule SMILES: NC1C(CC#C)OC1=O
Rotational constants A, B, C (GHz): 3.20353, 1.03851, 0.84841
Dipole moment mu (Debye): 3.1771
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1321.1377
Zero-point vibrational energy (Hartree): 0.123059
Internal energy at 0 K (Hartree): -437.86655
Internal energy at 298.15 K (Hartree): -437.857494
Enthalpy at 298.15 K (Hartree): -437.85655
Free energy at 298.15 K (Hartree): -437.900993
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1613.3181088921
Atomization energy at 298.15 K (kcal/mol): -1621.855996346
Atomization enthalpy at 298.15 K (kcal/mol): -1630.745916349
Atomization free energy at 298.15 K (kcal/mol): -1505.1688152691