Molecule SMILES: N#CCC1CCCOC1
Rotational constants A, B, C (GHz): 3.68493, 0.95032, 0.80045
Dipole moment mu (Debye): 4.7556
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1419.677
Zero-point vibrational energy (Hartree): 0.173049
Internal energy at 0 K (Hartree): -403.178689
Internal energy at 298.15 K (Hartree): -403.170209
Enthalpy at 298.15 K (Hartree): -403.169265
Free energy at 298.15 K (Hartree): -403.21219
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1945.1787535781
Atomization energy at 298.15 K (kcal/mol): -1957.6329247011
Atomization enthalpy at 298.15 K (kcal/mol): -1968.894828724
Atomization free energy at 298.15 K (kcal/mol): -1809.9524466051