Molecule SMILES: OC1C2N3CC1C23C#C
Rotational constants A, B, C (GHz): 4.08754, 1.2356, 1.15301
Dipole moment mu (Debye): 2.9943
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1077.2215
Zero-point vibrational energy (Hartree): 0.123935
Internal energy at 0 K (Hartree): -400.642302
Internal energy at 298.15 K (Hartree): -400.634688
Enthalpy at 298.15 K (Hartree): -400.633744
Free energy at 298.15 K (Hartree): -400.674137
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1609.276323423
Atomization energy at 298.15 K (kcal/mol): -1618.719706364
Atomization enthalpy at 298.15 K (kcal/mol): -1627.609626367
Atomization free energy at 298.15 K (kcal/mol): -1499.74651