Molecule SMILES: CC#CC1C2N1CC2=O
Rotational constants A, B, C (GHz): 2.93336, 1.08372, 0.93205
Dipole moment mu (Debye): 2.5626
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1299.1793
Zero-point vibrational energy (Hartree): 0.122566
Internal energy at 0 K (Hartree): -400.691756
Internal energy at 298.15 K (Hartree): -400.683066
Enthalpy at 298.15 K (Hartree): -400.682122
Free energy at 298.15 K (Hartree): -400.727067
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1640.309153509
Atomization energy at 298.15 K (kcal/mol): -1649.0773367661
Atomization enthalpy at 298.15 K (kcal/mol): -1657.967256769
Atomization free energy at 298.15 K (kcal/mol): -1532.96056137