Molecule SMILES: CC#CCC1NC1CO
Rotational constants A, B, C (GHz): 5.51359, 0.56622, 0.55436
Dipole moment mu (Debye): 2.3125
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 2040.0129
Zero-point vibrational energy (Hartree): 0.169508
Internal energy at 0 K (Hartree): -403.092283
Internal energy at 298.15 K (Hartree): -403.081706
Enthalpy at 298.15 K (Hartree): -403.080761
Free energy at 298.15 K (Hartree): -403.130388
Heat capacity at 298.15 K (cal/mol K): 36.482
Atomization energy at 0 K (kcal/mol): -1890.958210924
Atomization energy at 298.15 K (kcal/mol): -1902.0964956741
Atomization enthalpy at 298.15 K (kcal/mol): -1913.357772188
Atomization free energy at 298.15 K (kcal/mol): -1758.620955387