Molecule SMILES: CCC(OC=N)C#CC
Rotational constants A, B, C (GHz): 1.67964, 1.05686, 0.67388
Dipole moment mu (Debye): 3.6979
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1708.6454
Zero-point vibrational energy (Hartree): 0.167577
Internal energy at 0 K (Hartree): -403.1271
Internal energy at 298.15 K (Hartree): -403.115821
Enthalpy at 298.15 K (Hartree): -403.114877
Free energy at 298.15 K (Hartree): -403.167222
Heat capacity at 298.15 K (cal/mol K): 37.654
Atomization energy at 0 K (kcal/mol): -1912.806191777
Atomization energy at 298.15 K (kcal/mol): -1923.503965209
Atomization enthalpy at 298.15 K (kcal/mol): -1934.765869232
Atomization free energy at 298.15 K (kcal/mol): -1781.734621893