Molecule SMILES: N#CCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.88922, 0.92847, 0.85816
Dipole moment mu (Debye): 4.8933
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1351.0207
Zero-point vibrational energy (Hartree): 0.136278
Internal energy at 0 K (Hartree): -417.967219
Internal energy at 298.15 K (Hartree): -417.958698
Enthalpy at 298.15 K (Hartree): -417.957754
Free energy at 298.15 K (Hartree): -418.001433
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1664.217873918
Atomization energy at 298.15 K (kcal/mol): -1673.980031431
Atomization enthalpy at 298.15 K (kcal/mol): -1683.462947439
Atomization free energy at 298.15 K (kcal/mol): -1549.187316601