Molecule SMILES: N#CC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.03469, 1.67487, 1.49005
Dipole moment mu (Debye): 5.0191
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 916.1304
Zero-point vibrational energy (Hartree): 0.126757
Internal energy at 0 K (Hartree): -400.72804
Internal energy at 298.15 K (Hartree): -400.721363
Enthalpy at 298.15 K (Hartree): -400.720418
Free energy at 298.15 K (Hartree): -400.759183
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1663.077690065
Atomization energy at 298.15 K (kcal/mol): -1673.109048939
Atomization enthalpy at 298.15 K (kcal/mol): -1681.998341433
Atomization free energy at 298.15 K (kcal/mol): -1553.113640414