Molecule SMILES: N#CC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.25731, 1.54885, 1.48818
Dipole moment mu (Debye): 4.5222
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 929.6579
Zero-point vibrational energy (Hartree): 0.126615
Internal energy at 0 K (Hartree): -400.727578
Internal energy at 298.15 K (Hartree): -400.720911
Enthalpy at 298.15 K (Hartree): -400.719967
Free energy at 298.15 K (Hartree): -400.758728
Heat capacity at 298.15 K (cal/mol K): 26.532
Atomization energy at 0 K (kcal/mol): -1662.787780907
Atomization energy at 298.15 K (kcal/mol): -1672.825414871
Atomization enthalpy at 298.15 K (kcal/mol): -1681.715334874
Atomization free energy at 298.15 K (kcal/mol): -1552.828123819