Molecule SMILES: C#CC(=O)c1nnon1
Rotational constants A, B, C (GHz): 3.81798, 1.25932, 0.94697
Dipole moment mu (Debye): 3.1291
Isotropic polarizability alpha (Bohr^3): 61.53
HOMO energy (Hartree): -0.303
LUMO energy (Hartree): -0.1146
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1091.6504
Zero-point vibrational energy (Hartree): 0.051695
Internal energy at 0 K (Hartree): -467.509432
Internal energy at 298.15 K (Hartree): -467.502043
Enthalpy at 298.15 K (Hartree): -467.501099
Free energy at 298.15 K (Hartree): -467.542251
Heat capacity at 298.15 K (cal/mol K): 25.496
Atomization energy at 0 K (kcal/mol): -1092.7002469701
Atomization energy at 298.15 K (kcal/mol): -1096.9516204451
Atomization enthalpy at 298.15 K (kcal/mol): -1102.2835644181
Atomization free energy at 298.15 K (kcal/mol): -1023.028550209