Molecule SMILES: NC(=O)C1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.17964, 1.43719, 1.13702
Dipole moment mu (Debye): 2.3548
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1128.5908
Zero-point vibrational energy (Hartree): 0.12188
Internal energy at 0 K (Hartree): -437.863305
Internal energy at 298.15 K (Hartree): -437.854085
Enthalpy at 298.15 K (Hartree): -437.853141
Free energy at 298.15 K (Hartree): -437.897684
Heat capacity at 298.15 K (cal/mol K): 33.816
Atomization energy at 0 K (kcal/mol): -1611.2818421871
Atomization energy at 298.15 K (kcal/mol): -1619.716818165
Atomization enthalpy at 298.15 K (kcal/mol): -1628.606738168
Atomization free energy at 298.15 K (kcal/mol): -1503.092387988