Molecule SMILES: N#CCC1COC2CC12
Rotational constants A, B, C (GHz): 4.00621, 1.03575, 0.90309
Dipole moment mu (Debye): 4.1716
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1269.414
Zero-point vibrational energy (Hartree): 0.149202
Internal energy at 0 K (Hartree): -401.949715
Internal energy at 298.15 K (Hartree): -401.941802
Enthalpy at 298.15 K (Hartree): -401.940857
Free energy at 298.15 K (Hartree): -401.982652
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1801.8381277261
Atomization energy at 298.15 K (kcal/mol): -1812.870990964
Atomization enthalpy at 298.15 K (kcal/mol): -1822.946275468
Atomization free energy at 298.15 K (kcal/mol): -1679.628867449