Molecule SMILES: N#CC12CCCC1O2
Rotational constants A, B, C (GHz): 4.61605, 1.64697, 1.43491
Dipole moment mu (Debye): 4.4185
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 874.4891
Zero-point vibrational energy (Hartree): 0.120361
Internal energy at 0 K (Hartree): -362.674718
Internal energy at 298.15 K (Hartree): -362.668002
Enthalpy at 298.15 K (Hartree): -362.667058
Free energy at 298.15 K (Hartree): -362.705538
Heat capacity at 298.15 K (cal/mol K): 25.57
Atomization energy at 0 K (kcal/mol): -1533.465706115
Atomization energy at 298.15 K (kcal/mol): -1542.583411885
Atomization enthalpy at 298.15 K (kcal/mol): -1550.880963392
Atomization free energy at 298.15 K (kcal/mol): -1432.426089462