Molecule SMILES: CC1NC1CC#CC=O
Rotational constants A, B, C (GHz): 6.52913, 0.53737, 0.51596
Dipole moment mu (Debye): 4.7909
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 2081.4737
Zero-point vibrational energy (Hartree): 0.145389
Internal energy at 0 K (Hartree): -401.901964
Internal energy at 298.15 K (Hartree): -401.891912
Enthalpy at 298.15 K (Hartree): -401.890968
Free energy at 298.15 K (Hartree): -401.939567
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1771.8739454671
Atomization energy at 298.15 K (kcal/mol): -1781.5645669541
Atomization enthalpy at 298.15 K (kcal/mol): -1791.640478967
Atomization free energy at 298.15 K (kcal/mol): -1652.592642184