Molecule SMILES: N#CC1CC11CCOC1
Rotational constants A, B, C (GHz): 3.27597, 1.16713, 0.99903
Dipole moment mu (Debye): 2.9632
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1199.8935
Zero-point vibrational energy (Hartree): 0.149046
Internal energy at 0 K (Hartree): -401.954473
Internal energy at 298.15 K (Hartree): -401.946355
Enthalpy at 298.15 K (Hartree): -401.94541
Free energy at 298.15 K (Hartree): -401.988029
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1804.823815548
Atomization energy at 298.15 K (kcal/mol): -1815.728039441
Atomization enthalpy at 298.15 K (kcal/mol): -1825.803323945
Atomization free energy at 298.15 K (kcal/mol): -1683.002983342