Molecule SMILES: N#CC12C=CC3C1OC23
Rotational constants A, B, C (GHz): 3.15846, 1.81589, 1.31522
Dipole moment mu (Debye): 4.8813
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 912.4531
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -399.477534
Internal energy at 298.15 K (Hartree): -399.471055
Enthalpy at 298.15 K (Hartree): -399.470111
Free energy at 298.15 K (Hartree): -399.508284
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1506.225540425
Atomization energy at 298.15 K (kcal/mol): -1514.604040593
Atomization enthalpy at 298.15 K (kcal/mol): -1522.307968586
Atomization free energy at 298.15 K (kcal/mol): -1409.385841509