Molecule SMILES: N#CCC1C2CCOC12
Rotational constants A, B, C (GHz): 3.79134, 1.00915, 0.96962
Dipole moment mu (Debye): 5.3519
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1262.256
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -401.948337
Internal energy at 298.15 K (Hartree): -401.940303
Enthalpy at 298.15 K (Hartree): -401.939359
Free energy at 298.15 K (Hartree): -401.981862
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1800.973420324
Atomization energy at 298.15 K (kcal/mol): -1811.930354973
Atomization enthalpy at 298.15 K (kcal/mol): -1822.006266986
Atomization free energy at 298.15 K (kcal/mol): -1679.133135339