Molecule SMILES: N#CC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.98565, 1.61498, 1.3145
Dipole moment mu (Debye): 4.7076
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 877.6296
Zero-point vibrational energy (Hartree): 0.096696
Internal energy at 0 K (Hartree): -361.465398
Internal energy at 298.15 K (Hartree): -361.459114
Enthalpy at 298.15 K (Hartree): -361.45817
Free energy at 298.15 K (Hartree): -361.495902
Heat capacity at 298.15 K (cal/mol K): 23.69
Atomization energy at 0 K (kcal/mol): -1402.458142149
Atomization energy at 298.15 K (kcal/mol): -1410.069826319
Atomization enthalpy at 298.15 K (kcal/mol): -1417.181385816
Atomization free energy at 298.15 K (kcal/mol): -1314.591194424