Molecule SMILES: N#CC1CCCCOC1
Rotational constants A, B, C (GHz): 2.97793, 1.16234, 0.89459
Dipole moment mu (Debye): 4.1783
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1299.6541
Zero-point vibrational energy (Hartree): 0.173213
Internal energy at 0 K (Hartree): -403.168339
Internal energy at 298.15 K (Hartree): -403.159707
Enthalpy at 298.15 K (Hartree): -403.158763
Free energy at 298.15 K (Hartree): -403.202234
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1938.684035428
Atomization energy at 298.15 K (kcal/mol): -1951.0428251831
Atomization enthalpy at 298.15 K (kcal/mol): -1962.304729206
Atomization free energy at 298.15 K (kcal/mol): -1803.704967001