Molecule SMILES: N#CCC1C2COC12
Rotational constants A, B, C (GHz): 5.55775, 1.22776, 1.20281
Dipole moment mu (Debye): 4.843
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1005.7955
Zero-point vibrational energy (Hartree): 0.119507
Internal energy at 0 K (Hartree): -362.626266
Internal energy at 298.15 K (Hartree): -362.619237
Enthalpy at 298.15 K (Hartree): -362.618293
Free energy at 298.15 K (Hartree): -362.658151
Heat capacity at 298.15 K (cal/mol K): 25.799
Atomization energy at 0 K (kcal/mol): -1503.061640047
Atomization energy at 298.15 K (kcal/mol): -1511.9829355
Atomization enthalpy at 298.15 K (kcal/mol): -1520.280487007
Atomization free energy at 298.15 K (kcal/mol): -1402.690320479