Molecule SMILES: N#CC1OCCC11CC1
Rotational constants A, B, C (GHz): 2.12281, 1.7801, 1.18087
Dipole moment mu (Debye): 4.1628
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1080.4597
Zero-point vibrational energy (Hartree): 0.148788
Internal energy at 0 K (Hartree): -401.94916
Internal energy at 298.15 K (Hartree): -401.941057
Enthalpy at 298.15 K (Hartree): -401.940112
Free energy at 298.15 K (Hartree): -401.982766
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1801.489860231
Atomization energy at 298.15 K (kcal/mol): -1812.403496759
Atomization enthalpy at 298.15 K (kcal/mol): -1822.478781263
Atomization free energy at 298.15 K (kcal/mol): -1679.700403475