Molecule SMILES: O=CC1NC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.27876, 1.27817, 0.9844
Dipole moment mu (Debye): 2.6863
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1200.0487
Zero-point vibrational energy (Hartree): 0.096821
Internal energy at 0 K (Hartree): -399.449692
Internal energy at 298.15 K (Hartree): -399.440678
Enthalpy at 298.15 K (Hartree): -399.439734
Free energy at 298.15 K (Hartree): -399.483632
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1488.7544348471
Atomization energy at 298.15 K (kcal/mol): -1495.5421997001
Atomization enthalpy at 298.15 K (kcal/mol): -1503.246127693
Atomization free energy at 298.15 K (kcal/mol): -1393.916489641