Molecule SMILES: N#CC12COC1CN2
Rotational constants A, B, C (GHz): 3.70283, 1.92252, 1.54622
Dipole moment mu (Debye): 3.626
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 817.0228
Zero-point vibrational energy (Hartree): 0.10839
Internal energy at 0 K (Hartree): -378.677121
Internal energy at 298.15 K (Hartree): -378.670423
Enthalpy at 298.15 K (Hartree): -378.669479
Free energy at 298.15 K (Hartree): -378.708132
Heat capacity at 298.15 K (cal/mol K): 24.863
Atomization energy at 0 K (kcal/mol): -1386.369438898
Atomization energy at 298.15 K (kcal/mol): -1394.6092595771
Atomization enthalpy at 298.15 K (kcal/mol): -1402.313815079
Atomization free energy at 298.15 K (kcal/mol): -1291.827050431