Molecule SMILES: N#CC12CC3COC1C23
Rotational constants A, B, C (GHz): 4.18031, 1.32711, 1.19946
Dipole moment mu (Debye): 4.7383
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1024.926
Zero-point vibrational energy (Hartree): 0.126688
Internal energy at 0 K (Hartree): -400.733883
Internal energy at 298.15 K (Hartree): -400.727107
Enthalpy at 298.15 K (Hartree): -400.726163
Free energy at 298.15 K (Hartree): -400.765048
Heat capacity at 298.15 K (cal/mol K): 26.84
Atomization energy at 0 K (kcal/mol): -1666.744225152
Atomization energy at 298.15 K (kcal/mol): -1676.713460635
Atomization enthalpy at 298.15 K (kcal/mol): -1685.603380638
Atomization free energy at 298.15 K (kcal/mol): -1556.793980699