Molecule SMILES: CC#CC1(C)NCC1=O
Rotational constants A, B, C (GHz): 2.64498, 0.9998, 0.93887
Dipole moment mu (Debye): 2.2091
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1390.4603
Zero-point vibrational energy (Hartree): 0.144673
Internal energy at 0 K (Hartree): -401.918223
Internal energy at 298.15 K (Hartree): -401.908187
Enthalpy at 298.15 K (Hartree): -401.907242
Free energy at 298.15 K (Hartree): -401.954397
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1782.0766142981
Atomization energy at 298.15 K (kcal/mol): -1791.7772759291
Atomization enthalpy at 298.15 K (kcal/mol): -1801.852560433
Atomization free energy at 298.15 K (kcal/mol): -1661.898600654