Molecule SMILES: OC1CC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.35636, 1.19231, 1.02652
Dipole moment mu (Debye): 2.1487
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1181.5149
Zero-point vibrational energy (Hartree): 0.148423
Internal energy at 0 K (Hartree): -401.89611
Internal energy at 298.15 K (Hartree): -401.887909
Enthalpy at 298.15 K (Hartree): -401.886965
Free energy at 298.15 K (Hartree): -401.928877
Heat capacity at 298.15 K (cal/mol K): 32.147
Atomization energy at 0 K (kcal/mol): -1768.2005077811
Atomization energy at 298.15 K (kcal/mol): -1779.0526484271
Atomization enthalpy at 298.15 K (kcal/mol): -1789.12856044
Atomization free energy at 298.15 K (kcal/mol): -1645.884570974