Molecule SMILES: NC1(CC#C)COC1=O
Rotational constants A, B, C (GHz): 2.69944, 1.29534, 1.11559
Dipole moment mu (Debye): 2.8958
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1124.8821
Zero-point vibrational energy (Hartree): 0.122954
Internal energy at 0 K (Hartree): -437.865428
Internal energy at 298.15 K (Hartree): -437.856502
Enthalpy at 298.15 K (Hartree): -437.855558
Free energy at 298.15 K (Hartree): -437.899252
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1612.6140437941
Atomization energy at 298.15 K (kcal/mol): -1621.233507418
Atomization enthalpy at 298.15 K (kcal/mol): -1630.123427421
Atomization free energy at 298.15 K (kcal/mol): -1504.0763221