Molecule SMILES: N#CC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.39811, 1.54095, 1.32613
Dipole moment mu (Debye): 5.0759
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 965.4658
Zero-point vibrational energy (Hartree): 0.12659
Internal energy at 0 K (Hartree): -400.708427
Internal energy at 298.15 K (Hartree): -400.701793
Enthalpy at 298.15 K (Hartree): -400.700849
Free energy at 298.15 K (Hartree): -400.739395
Heat capacity at 298.15 K (cal/mol K): 26.924
Atomization energy at 0 K (kcal/mol): -1650.770356048
Atomization energy at 298.15 K (kcal/mol): -1660.8286978091
Atomization enthalpy at 298.15 K (kcal/mol): -1669.718617812
Atomization free energy at 298.15 K (kcal/mol): -1540.696492322