Molecule SMILES: O=C1CC2C1N2CC#C
Rotational constants A, B, C (GHz): 2.27028, 1.86131, 1.27391
Dipole moment mu (Debye): 2.5078
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 998.9681
Zero-point vibrational energy (Hartree): 0.122202
Internal energy at 0 K (Hartree): -400.668718
Internal energy at 298.15 K (Hartree): -400.660476
Enthalpy at 298.15 K (Hartree): -400.659531
Free energy at 298.15 K (Hartree): -400.702149
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1625.8526011671
Atomization energy at 298.15 K (kcal/mol): -1634.901908456
Atomization enthalpy at 298.15 K (kcal/mol): -1643.79120095
Atomization free energy at 298.15 K (kcal/mol): -1517.324292108