Molecule SMILES: N#CC1CCOCO1
Rotational constants A, B, C (GHz): 4.86764, 1.47253, 1.20081
Dipole moment mu (Debye): 4.1056
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 953.4462
Zero-point vibrational energy (Hartree): 0.120634
Internal energy at 0 K (Hartree): -399.80718
Internal energy at 298.15 K (Hartree): -399.800306
Enthalpy at 298.15 K (Hartree): -399.799362
Free energy at 298.15 K (Hartree): -399.83838
Heat capacity at 298.15 K (cal/mol K): 25.559
Atomization energy at 0 K (kcal/mol): -1479.91095051
Atomization energy at 298.15 K (kcal/mol): -1488.928882349
Atomization enthalpy at 298.15 K (kcal/mol): -1497.226433856
Atomization free energy at 298.15 K (kcal/mol): -1378.853763605