Molecule SMILES: O=C1C2C3N2CC13C#C
Rotational constants A, B, C (GHz): 2.81913, 1.7265, 1.28263
Dipole moment mu (Debye): 2.1668
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 957.7702
Zero-point vibrational energy (Hartree): 0.100074
Internal energy at 0 K (Hartree): -399.457537
Internal energy at 298.15 K (Hartree): -399.450388
Enthalpy at 298.15 K (Hartree): -399.449444
Free energy at 298.15 K (Hartree): -399.48907
Heat capacity at 298.15 K (cal/mol K): 27.818
Atomization energy at 0 K (kcal/mol): -1493.677242952
Atomization energy at 298.15 K (kcal/mol): -1501.63531209
Atomization enthalpy at 298.15 K (kcal/mol): -1509.339240083
Atomization free energy at 298.15 K (kcal/mol): -1397.328883583