Molecule SMILES: OC(CNCC#C)C#N
Rotational constants A, B, C (GHz): 5.86065, 0.61109, 0.57218
Dipole moment mu (Debye): 5.3107
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1832.8614
Zero-point vibrational energy (Hartree): 0.134195
Internal energy at 0 K (Hartree): -417.960824
Internal energy at 298.15 K (Hartree): -417.950968
Enthalpy at 298.15 K (Hartree): -417.950024
Free energy at 298.15 K (Hartree): -417.996652
Heat capacity at 298.15 K (cal/mol K): 34.654
Atomization energy at 0 K (kcal/mol): -1660.204953863
Atomization energy at 298.15 K (kcal/mol): -1669.129386861
Atomization enthalpy at 298.15 K (kcal/mol): -1678.612302869
Atomization free energy at 298.15 K (kcal/mol): -1546.187196072