Molecule SMILES: N#CCC1NC1C1CO1
Rotational constants A, B, C (GHz): 3.79389, 0.93152, 0.84351
Dipole moment mu (Debye): 5.7591
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1358.4279
Zero-point vibrational energy (Hartree): 0.136159
Internal energy at 0 K (Hartree): -417.967022
Internal energy at 298.15 K (Hartree): -417.958496
Enthalpy at 298.15 K (Hartree): -417.957552
Free energy at 298.15 K (Hartree): -418.001138
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1664.094254645
Atomization energy at 298.15 K (kcal/mol): -1673.8532746131
Atomization enthalpy at 298.15 K (kcal/mol): -1683.336190621
Atomization free energy at 298.15 K (kcal/mol): -1549.002201446