Molecule SMILES: CC#CC(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.71722, 0.67023, 0.61884
Dipole moment mu (Debye): 3.4892
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1855.2051
Zero-point vibrational energy (Hartree): 0.167853
Internal energy at 0 K (Hartree): -403.171042
Internal energy at 298.15 K (Hartree): -403.159545
Enthalpy at 298.15 K (Hartree): -403.158601
Free energy at 298.15 K (Hartree): -403.210509
Heat capacity at 298.15 K (cal/mol K): 38.988
Atomization energy at 0 K (kcal/mol): -1940.3801922551
Atomization energy at 298.15 K (kcal/mol): -1950.9411687251
Atomization enthalpy at 298.15 K (kcal/mol): -1962.203072748
Atomization free energy at 298.15 K (kcal/mol): -1808.8976039761