Molecule SMILES: C(C#CC(=O)N)O
Rotational constants A, B, C (GHz): 8.30661, 1.07623, 0.95855
Dipole moment mu (Debye): 5.3033
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1120.1118
Zero-point vibrational energy (Hartree): 0.088062
Internal energy at 0 K (Hartree): -360.501085
Internal energy at 298.15 K (Hartree): -360.492639
Enthalpy at 298.15 K (Hartree): -360.491695
Free energy at 298.15 K (Hartree): -360.535345
Heat capacity at 298.15 K (cal/mol K): 27.15
Atomization energy at 0 K (kcal/mol): -1192.024254017
Atomization energy at 298.15 K (kcal/mol): -1197.389455967
Atomization enthalpy at 298.15 K (kcal/mol): -1203.908646968
Atomization free energy at 298.15 K (kcal/mol): -1115.385324829