Molecule SMILES: c1c(nnn1C2CC2)O
Rotational constants A, B, C (GHz): 4.67725, 1.03553, 0.90959
Dipole moment mu (Debye): 3.3165
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1257.1581
Zero-point vibrational energy (Hartree): 0.125466
Internal energy at 0 K (Hartree): -434.045874
Internal energy at 298.15 K (Hartree): -434.038196
Enthalpy at 298.15 K (Hartree): -434.037252
Free energy at 298.15 K (Hartree): -434.078813
Heat capacity at 298.15 K (cal/mol K): 28.993
Atomization energy at 0 K (kcal/mol): -1564.970422969
Atomization energy at 298.15 K (kcal/mol): -1574.3723903161
Atomization enthalpy at 298.15 K (kcal/mol): -1583.2623103191
Atomization free energy at 298.15 K (kcal/mol): -1455.517165644