Molecule SMILES: CC#CC1NCC1=O
Rotational constants A, B, C (GHz): 4.29906, 1.1272, 0.94877
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1221.6241
Zero-point vibrational energy (Hartree): 0.117024
Internal energy at 0 K (Hartree): -362.624751
Internal energy at 298.15 K (Hartree): -362.616244
Enthalpy at 298.15 K (Hartree): -362.6153
Free energy at 298.15 K (Hartree): -362.65977
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1502.110963912
Atomization energy at 298.15 K (kcal/mol): -1510.104801063
Atomization enthalpy at 298.15 K (kcal/mol): -1518.40235257
Atomization free energy at 298.15 K (kcal/mol): -1403.70625755