Molecule SMILES: N#CC1CCCOCC1
Rotational constants A, B, C (GHz): 3.18634, 1.11105, 0.8959
Dipole moment mu (Debye): 4.1546
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1302.9559
Zero-point vibrational energy (Hartree): 0.173325
Internal energy at 0 K (Hartree): -403.171053
Internal energy at 298.15 K (Hartree): -403.162591
Enthalpy at 298.15 K (Hartree): -403.161647
Free energy at 298.15 K (Hartree): -403.204202
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1940.387094854
Atomization energy at 298.15 K (kcal/mol): -1952.8525611391
Atomization enthalpy at 298.15 K (kcal/mol): -1964.114465162
Atomization free energy at 298.15 K (kcal/mol): -1804.939904713