Molecule SMILES: CC#CCC(=O)NC=N
Rotational constants A, B, C (GHz): 6.06333, 0.62399, 0.56975
Dipole moment mu (Debye): 4.6586
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1907.378
Zero-point vibrational energy (Hartree): 0.133403
Internal energy at 0 K (Hartree): -418.00842
Internal energy at 298.15 K (Hartree): -417.997812
Enthalpy at 298.15 K (Hartree): -417.996868
Free energy at 298.15 K (Hartree): -418.047526
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1690.0718722271
Atomization energy at 298.15 K (kcal/mol): -1698.5244184571
Atomization enthalpy at 298.15 K (kcal/mol): -1708.0073344651
Atomization free energy at 298.15 K (kcal/mol): -1578.1110889381