Molecule SMILES: N#CC1CC1C1COC1
Rotational constants A, B, C (GHz): 3.07467, 1.0526, 0.87578
Dipole moment mu (Debye): 3.8973
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1319.5279
Zero-point vibrational energy (Hartree): 0.148128
Internal energy at 0 K (Hartree): -401.925199
Internal energy at 298.15 K (Hartree): -401.916619
Enthalpy at 298.15 K (Hartree): -401.915675
Free energy at 298.15 K (Hartree): -401.960042
Heat capacity at 298.15 K (cal/mol K): 30.641
Atomization energy at 0 K (kcal/mol): -1786.4541170821
Atomization energy at 298.15 K (kcal/mol): -1797.0684318171
Atomization enthalpy at 298.15 K (kcal/mol): -1807.14434383
Atomization free energy at 298.15 K (kcal/mol): -1665.440888959