Molecule SMILES: C#CC1(COC1)NC=O
Rotational constants A, B, C (GHz): 2.10173, 1.55502, 1.14602
Dipole moment mu (Debye): 3.5052
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1102.9694
Zero-point vibrational energy (Hartree): 0.122305
Internal energy at 0 K (Hartree): -437.840269
Internal energy at 298.15 K (Hartree): -437.83121
Enthalpy at 298.15 K (Hartree): -437.830266
Free energy at 298.15 K (Hartree): -437.875389
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1596.826544863
Atomization energy at 298.15 K (kcal/mol): -1605.3625497901
Atomization enthalpy at 298.15 K (kcal/mol): -1614.252469793
Atomization free energy at 298.15 K (kcal/mol): -1489.102074833