Molecule SMILES: N#CC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.07243, 1.6273, 1.35447
Dipole moment mu (Debye): 5.5229
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 954.45
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -400.696465
Internal energy at 298.15 K (Hartree): -400.689481
Enthalpy at 298.15 K (Hartree): -400.688537
Free energy at 298.15 K (Hartree): -400.728003
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1643.26409339
Atomization energy at 298.15 K (kcal/mol): -1653.1028070011
Atomization enthalpy at 298.15 K (kcal/mol): -1661.992727004
Atomization free energy at 298.15 K (kcal/mol): -1533.547909794