Molecule SMILES: O=CC1(NC1C#N)C#C
Rotational constants A, B, C (GHz): 2.62974, 1.26283, 0.99375
Dipole moment mu (Debye): 4.8027
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1152.8019
Zero-point vibrational energy (Hartree): 0.086621
Internal energy at 0 K (Hartree): -415.555015
Internal energy at 298.15 K (Hartree): -415.546377
Enthalpy at 298.15 K (Hartree): -415.545433
Free energy at 298.15 K (Hartree): -415.588698
Heat capacity at 298.15 K (cal/mol K): 30.568
Atomization energy at 0 K (kcal/mol): -1406.2413939101
Atomization energy at 298.15 K (kcal/mol): -1412.375921894
Atomization enthalpy at 298.15 K (kcal/mol): -1419.486853882
Atomization free energy at 298.15 K (kcal/mol): -1317.6195528581