Molecule SMILES: N#CC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 2.81867, 1.33956, 1.04981
Dipole moment mu (Debye): 3.385
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1161.5651
Zero-point vibrational energy (Hartree): 0.148028
Internal energy at 0 K (Hartree): -401.931986
Internal energy at 298.15 K (Hartree): -401.923522
Enthalpy at 298.15 K (Hartree): -401.922578
Free energy at 298.15 K (Hartree): -401.965724
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1790.713020665
Atomization energy at 298.15 K (kcal/mol): -1801.4001264441
Atomization enthalpy at 298.15 K (kcal/mol): -1811.476038457
Atomization free energy at 298.15 K (kcal/mol): -1669.0063950971