Molecule SMILES: N#CCC1COCCN1
Rotational constants A, B, C (GHz): 3.89587, 0.95274, 0.81029
Dipole moment mu (Debye): 4.1862
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1387.2979
Zero-point vibrational energy (Hartree): 0.1616
Internal energy at 0 K (Hartree): -419.214639
Internal energy at 298.15 K (Hartree): -419.206259
Enthalpy at 298.15 K (Hartree): -419.205315
Free energy at 298.15 K (Hartree): -419.248092
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1819.133530784
Atomization energy at 298.15 K (kcal/mol): -1830.761272554
Atomization enthalpy at 298.15 K (kcal/mol): -1841.430180572
Atomization free energy at 298.15 K (kcal/mol): -1690.254477346