Molecule SMILES: N#CC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.98953, 1.52736, 1.38072
Dipole moment mu (Debye): 4.6964
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 909.1263
Zero-point vibrational energy (Hartree): 0.102561
Internal energy at 0 K (Hartree): -399.475946
Internal energy at 298.15 K (Hartree): -399.469896
Enthalpy at 298.15 K (Hartree): -399.468952
Free energy at 298.15 K (Hartree): -399.506429
Heat capacity at 298.15 K (cal/mol K): 24.451
Atomization energy at 0 K (kcal/mol): -1505.2290561331
Atomization energy at 298.15 K (kcal/mol): -1513.8767576621
Atomization enthalpy at 298.15 K (kcal/mol): -1521.580685655
Atomization free energy at 298.15 K (kcal/mol): -1408.2218123141