Molecule SMILES: N#CC1NC1C1COC1
Rotational constants A, B, C (GHz): 3.25777, 1.02564, 0.87004
Dipole moment mu (Debye): 4.0271
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1310.7551
Zero-point vibrational energy (Hartree): 0.136613
Internal energy at 0 K (Hartree): -417.961938
Internal energy at 298.15 K (Hartree): -417.953463
Enthalpy at 298.15 K (Hartree): -417.952519
Free energy at 298.15 K (Hartree): -417.997062
Heat capacity at 298.15 K (cal/mol K): 29.81
Atomization energy at 0 K (kcal/mol): -1660.903998889
Atomization energy at 298.15 K (kcal/mol): -1670.695021816
Atomization enthalpy at 298.15 K (kcal/mol): -1680.177937824
Atomization free energy at 298.15 K (kcal/mol): -1546.444474762