Molecule SMILES: CC#CCOCC#N
Rotational constants A, B, C (GHz): 7.56283, 0.66972, 0.62243
Dipole moment mu (Debye): 4.7561
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1715.9753
Zero-point vibrational energy (Hartree): 0.115957
Internal energy at 0 K (Hartree): -362.629996
Internal energy at 298.15 K (Hartree): -362.620516
Enthalpy at 298.15 K (Hartree): -362.619571
Free energy at 298.15 K (Hartree): -362.666514
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1505.4022486171
Atomization energy at 298.15 K (kcal/mol): -1512.7855195111
Atomization enthalpy at 298.15 K (kcal/mol): -1521.082443509
Atomization free energy at 298.15 K (kcal/mol): -1407.938178246