Molecule SMILES: O=C1C2CC1N2CC#C
Rotational constants A, B, C (GHz): 4.99689, 1.03436, 0.95912
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1201.8888
Zero-point vibrational energy (Hartree): 0.122209
Internal energy at 0 K (Hartree): -400.63003
Internal energy at 298.15 K (Hartree): -400.62186
Enthalpy at 298.15 K (Hartree): -400.620916
Free energy at 298.15 K (Hartree): -400.663778
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1601.575532975
Atomization energy at 298.15 K (kcal/mol): -1610.6700209121
Atomization enthalpy at 298.15 K (kcal/mol): -1619.559940915
Atomization free energy at 298.15 K (kcal/mol): -1493.2461442691