Molecule SMILES: N#CC1COC11CCC1
Rotational constants A, B, C (GHz): 2.33772, 1.58145, 1.13111
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1109.9362
Zero-point vibrational energy (Hartree): 0.148061
Internal energy at 0 K (Hartree): -401.936776
Internal energy at 298.15 K (Hartree): -401.928574
Enthalpy at 298.15 K (Hartree): -401.92763
Free energy at 298.15 K (Hartree): -401.970225
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1793.718788775
Atomization energy at 298.15 K (kcal/mol): -1804.5703019121
Atomization enthalpy at 298.15 K (kcal/mol): -1814.646213925
Atomization free energy at 298.15 K (kcal/mol): -1671.830813106