Molecule SMILES: N#CCC1CC2COC12
Rotational constants A, B, C (GHz): 4.00633, 1.01507, 0.94374
Dipole moment mu (Debye): 4.129
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1260.3305
Zero-point vibrational energy (Hartree): 0.148657
Internal energy at 0 K (Hartree): -401.929126
Internal energy at 298.15 K (Hartree): -401.921108
Enthalpy at 298.15 K (Hartree): -401.920164
Free energy at 298.15 K (Hartree): -401.9626
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1788.918344925
Atomization energy at 298.15 K (kcal/mol): -1799.8853197181
Atomization enthalpy at 298.15 K (kcal/mol): -1809.961231731
Atomization free energy at 298.15 K (kcal/mol): -1667.046056981