Molecule SMILES: CCC#CCCNC=O
Rotational constants A, B, C (GHz): 5.72149, 0.47967, 0.46233
Dipole moment mu (Debye): 3.6377
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 2377.7193
Zero-point vibrational energy (Hartree): 0.169428
Internal energy at 0 K (Hartree): -403.156645
Internal energy at 298.15 K (Hartree): -403.145724
Enthalpy at 298.15 K (Hartree): -403.14478
Free energy at 298.15 K (Hartree): -403.195681
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1931.3459451821
Atomization energy at 298.15 K (kcal/mol): -1942.268366836
Atomization enthalpy at 298.15 K (kcal/mol): -1953.530270859
Atomization free energy at 298.15 K (kcal/mol): -1799.5929005241