Molecule SMILES: N#CC12CC1C1(CC1)O2
Rotational constants A, B, C (GHz): 4.06479, 1.18308, 1.05688
Dipole moment mu (Debye): 4.6681
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1138.431
Zero-point vibrational energy (Hartree): 0.123554
Internal energy at 0 K (Hartree): -400.697879
Internal energy at 298.15 K (Hartree): -400.690242
Enthalpy at 298.15 K (Hartree): -400.689297
Free energy at 298.15 K (Hartree): -400.730003
Heat capacity at 298.15 K (cal/mol K): 29.628
Atomization energy at 0 K (kcal/mol): -1644.151391116
Atomization energy at 298.15 K (kcal/mol): -1653.5803413501
Atomization enthalpy at 298.15 K (kcal/mol): -1662.469633844
Atomization free energy at 298.15 K (kcal/mol): -1534.802927794