Molecule SMILES: N#CCC1C2CC1OC2
Rotational constants A, B, C (GHz): 3.99061, 1.03789, 0.9832
Dipole moment mu (Debye): 2.9247
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1227.2579
Zero-point vibrational energy (Hartree): 0.149748
Internal energy at 0 K (Hartree): -401.936232
Internal energy at 298.15 K (Hartree): -401.928716
Enthalpy at 298.15 K (Hartree): -401.927772
Free energy at 298.15 K (Hartree): -401.968822
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1793.3774238791
Atomization energy at 298.15 K (kcal/mol): -1804.6594081901
Atomization enthalpy at 298.15 K (kcal/mol): -1814.735320203
Atomization free energy at 298.15 K (kcal/mol): -1670.950417979