Molecule SMILES: c1c(noc1N2CC2)O
Rotational constants A, B, C (GHz): 5.24999, 1.03315, 0.89831
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1239.2362
Zero-point vibrational energy (Hartree): 0.113346
Internal energy at 0 K (Hartree): -453.908969
Internal energy at 298.15 K (Hartree): -453.901424
Enthalpy at 298.15 K (Hartree): -453.90048
Free energy at 298.15 K (Hartree): -453.941684
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1491.3322418191
Atomization energy at 298.15 K (kcal/mol): -1499.929115119
Atomization enthalpy at 298.15 K (kcal/mol): -1508.226039117
Atomization free energy at 298.15 K (kcal/mol): -1388.475986611