Molecule SMILES: N#CC1C2CC1C1OC21
Rotational constants A, B, C (GHz): 4.06423, 1.32819, 1.25286
Dipole moment mu (Debye): 4.1715
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1002.361
Zero-point vibrational energy (Hartree): 0.126584
Internal energy at 0 K (Hartree): -400.711936
Internal energy at 298.15 K (Hartree): -400.705402
Enthalpy at 298.15 K (Hartree): -400.704458
Free energy at 298.15 K (Hartree): -400.742804
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1652.972285129
Atomization energy at 298.15 K (kcal/mol): -1663.0933777901
Atomization enthalpy at 298.15 K (kcal/mol): -1671.983297793
Atomization free energy at 298.15 K (kcal/mol): -1542.835670503