Molecule SMILES: N#CC1C2CC1OCC2
Rotational constants A, B, C (GHz): 3.7153, 1.25695, 1.15954
Dipole moment mu (Debye): 4.2799
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1092.5823
Zero-point vibrational energy (Hartree): 0.150618
Internal energy at 0 K (Hartree): -401.950397
Internal energy at 298.15 K (Hartree): -401.943114
Enthalpy at 298.15 K (Hartree): -401.94217
Free energy at 298.15 K (Hartree): -401.98204
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1802.266088864
Atomization energy at 298.15 K (kcal/mol): -1813.694282772
Atomization enthalpy at 298.15 K (kcal/mol): -1823.770194785
Atomization free energy at 298.15 K (kcal/mol): -1679.244831941