Molecule SMILES: N#CC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.77992, 1.22117, 1.0338
Dipole moment mu (Debye): 4.0331
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1138.626
Zero-point vibrational energy (Hartree): 0.13796
Internal energy at 0 K (Hartree): -417.981233
Internal energy at 298.15 K (Hartree): -417.973679
Enthalpy at 298.15 K (Hartree): -417.972735
Free energy at 298.15 K (Hartree): -418.01353
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1673.011785044
Atomization energy at 298.15 K (kcal/mol): -1683.38074376
Atomization enthalpy at 298.15 K (kcal/mol): -1692.863659768
Atomization free energy at 298.15 K (kcal/mol): -1556.778292974