Molecule SMILES: OC1C2NC2C1CC#C
Rotational constants A, B, C (GHz): 3.40163, 1.1598, 1.00177
Dipole moment mu (Debye): 3.2808
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1204.9097
Zero-point vibrational energy (Hartree): 0.147135
Internal energy at 0 K (Hartree): -401.862859
Internal energy at 298.15 K (Hartree): -401.854333
Enthalpy at 298.15 K (Hartree): -401.853389
Free energy at 298.15 K (Hartree): -401.896365
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -1747.335206022
Atomization energy at 298.15 K (kcal/mol): -1757.983406243
Atomization enthalpy at 298.15 K (kcal/mol): -1768.059318256
Atomization free energy at 298.15 K (kcal/mol): -1625.482998366