Molecule SMILES: N#CC1(CCO1)C1CC1
Rotational constants A, B, C (GHz): 2.18989, 1.65011, 1.159
Dipole moment mu (Debye): 4.2094
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1108.3582
Zero-point vibrational energy (Hartree): 0.147609
Internal energy at 0 K (Hartree): -401.927079
Internal energy at 298.15 K (Hartree): -401.91858
Enthalpy at 298.15 K (Hartree): -401.917636
Free energy at 298.15 K (Hartree): -401.960671
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1787.633834002
Atomization energy at 298.15 K (kcal/mol): -1798.2989769661
Atomization enthalpy at 298.15 K (kcal/mol): -1808.374888979
Atomization free energy at 298.15 K (kcal/mol): -1665.83559212