Molecule SMILES: N#CC1OCC2COC12
Rotational constants A, B, C (GHz): 2.53829, 1.75166, 1.30818
Dipole moment mu (Debye): 4.9857
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 977.6124
Zero-point vibrational energy (Hartree): 0.126066
Internal energy at 0 K (Hartree): -437.869466
Internal energy at 298.15 K (Hartree): -437.862046
Enthalpy at 298.15 K (Hartree): -437.861101
Free energy at 298.15 K (Hartree): -437.902291
Heat capacity at 298.15 K (cal/mol K): 27.299
Atomization energy at 0 K (kcal/mol): -1615.147925136
Atomization energy at 298.15 K (kcal/mol): -1624.712417314
Atomization enthalpy at 298.15 K (kcal/mol): -1633.601709808
Atomization free energy at 298.15 K (kcal/mol): -1505.983321951