Molecule SMILES: CC#CCC1(CO)CN1
Rotational constants A, B, C (GHz): 2.52725, 0.98712, 0.83922
Dipole moment mu (Debye): 1.9559
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1480.5639
Zero-point vibrational energy (Hartree): 0.168992
Internal energy at 0 K (Hartree): -403.092965
Internal energy at 298.15 K (Hartree): -403.082369
Enthalpy at 298.15 K (Hartree): -403.081425
Free energy at 298.15 K (Hartree): -403.130446
Heat capacity at 298.15 K (cal/mol K): 36.914
Atomization energy at 0 K (kcal/mol): -1891.3861720621
Atomization energy at 298.15 K (kcal/mol): -1902.5125341411
Atomization enthalpy at 298.15 K (kcal/mol): -1913.774438164
Atomization free energy at 298.15 K (kcal/mol): -1758.6573509091