Molecule SMILES: N=C1OCCCC11CC1
Rotational constants A, B, C (GHz): 2.45314, 1.72554, 1.15326
Dipole moment mu (Debye): 3.1292
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1103.0092
Zero-point vibrational energy (Hartree): 0.173311
Internal energy at 0 K (Hartree): -403.161531
Internal energy at 298.15 K (Hartree): -403.153535
Enthalpy at 298.15 K (Hartree): -403.152591
Free energy at 298.15 K (Hartree): -403.194217
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1934.411954156
Atomization energy at 298.15 K (kcal/mol): -1947.169839635
Atomization enthalpy at 298.15 K (kcal/mol): -1958.431743658
Atomization free energy at 298.15 K (kcal/mol): -1798.674227348