Molecule SMILES: N=C1CC(CCC#C)O1
Rotational constants A, B, C (GHz): 5.34048, 0.68422, 0.65738
Dipole moment mu (Debye): 2.3224
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1689.8937
Zero-point vibrational energy (Hartree): 0.146279
Internal energy at 0 K (Hartree): -401.919968
Internal energy at 298.15 K (Hartree): -401.910891
Enthalpy at 298.15 K (Hartree): -401.909946
Free energy at 298.15 K (Hartree): -401.95471
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1783.171617503
Atomization energy at 298.15 K (kcal/mol): -1793.4740602651
Atomization enthalpy at 298.15 K (kcal/mol): -1803.549344769
Atomization free energy at 298.15 K (kcal/mol): -1662.095010971